Month: November 2022

Bladon, P. published the artcileLattice defects in plastic organic solids. 9. Nuclear magnetic resonance studies of translational molecular motion in solids of intermediate entropies of fusion, Application of 2,3-Dibromo-2,3-dimethylbutane, the publication is Molecular Crystals and Liquid Crystals (1973), 19(3-4), 315-26, database is CAplus.

Studies were made of the effects of temperature and sample purity on the continuous wave, NMR line narrowing behavior at high temperatures for the following rotator phase organic solids of intermediate entropies of fusion: perfluorocyclohexane, triethylenediamine, 2-bromo-2,3,3-trimethylbutane, 2-chloro-2,3,3-trimethylbutane, 2,3-dibromo-2,3-dimethylbutane and tetra(fluoromethyl)methane. The evaluated correlation times and activation energies for the solids of high entropy of fusion are equivalent to those for self-diffusion as measured by the radiotracer (or plastic deformation) technique. Proceeding to lower entropies of fusion there is a gradually increasing divergence between the 2 sets of data. It is proposed that this variation is a consequence of the way in which the different techniques reflect translational motion in systems with increasing defect disorder.

Molecular Crystals and Liquid Crystals published new progress about 594-81-0. 594-81-0 belongs to bromides-buliding-blocks, auxiliary class Bromide,Aliphatic hydrocarbon chain, name is 2,3-Dibromo-2,3-dimethylbutane, and the molecular formula is C6H12Br2, Application of 2,3-Dibromo-2,3-dimethylbutane.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

Jung, In Hwan published the artcileSynthesis and Search for Design Principles of New Electron Accepting Polymers for All-Polymer Solar Cells, SDS of cas: 52431-30-8, the publication is Chemistry of Materials (2014), 26(11), 3450-3459, database is CAplus.

New electron withdrawing monomers, thieno[2′,3′:5′,6′]pyrido[3,4-g]thieno[3,2-c]isoquinoline-5,11(4H,10H)-dione (TPTI) and fluorenedicyclopentathiophene dimalononitrile (CN), have been developed and used to form 12 alternating polymers having different monomer combinations: (a) weak donating monomer-strong accepting monomer, (b) weak accepting monomer-strong accepting monomer, (c) weak accepting monomer-weak accepting monomer, and (d) strong donating monomer-strong accepting monomer. It was found that LUMO energy levels of polymers are significantly determined by stronger electron accepting monomers and HOMO energy levels by the weak electron accepting monomers. In addition, fluorescent quantum yields of the TPTI-based polymers in chloroform solution are significantly decreased as the LUMO energy levels of the TPTI series of polymers become deeper. The quantum yield was found to be closely related with the photovoltaic properties, which reflects the effect of internal polarization on the photovoltaic properties. Only the electron accepting polymers showing SCLC mobility higher than 10^-4 Cm²/(V s) exhibited photovoltaic performance in blend films with a donor polymer, and the PTB7:PNPDI (1:1.8 weight/weight) device exhibited the highest power conversion efficiency of 1.03% (V_oc = 0.69 V, J_sc = -4.13 mA/Cm², FF = 0.36) under AM 1.5G condition, 100 W/Cm². We provide a large set of systematic structure-property relationships, which gives new perspectives for the design of electron accepting materials.

Chemistry of Materials published new progress about 52431-30-8. 52431-30-8 belongs to bromides-buliding-blocks, auxiliary class Liquid Crystal &OLED Materials, name is 2,5-Dibromo-3,4-dinitrothiophene, and the molecular formula is C4Br2N2O4S, SDS of cas: 52431-30-8.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

McNamara, Louis E. published the artcileDonor-Acceptor-Donor Thienopyrazines via Pd-Catalyzed C-H Activation as NIR Fluorescent Materials, COA of Formula: C4Br2N2O4S, the publication is Journal of Organic Chemistry (2016), 81(1), 32-42, database is CAplus and MEDLINE.

A series of thienopyrazine-based donor-acceptor-donor (D-A-D) near-IR (NIR) fluorescent compounds II were synthesized from I through a rapid, palladium-catalyzed C-H activation route. The dyes were studied through computational anal., electrochem. properties anal., and characterization of their photophys. properties. Large Stokes shifts of approx. 175 nm were observed, which led to near-IR emission. Computational evaluation shows that the origin of this large Stokes shift is a significant mol. reorganization particularly about the D-A bond. The series exhibits quantum yields of up to φ = >4%, with emission maxima ranging from 725 to 820 nm. The emission is strong in solution, in thin films, and also in isolation at the single-mol. level. Their stable emission at the single-mol. level makes these compounds good candidates for single-mol. photon sources in the near-IR.

Journal of Organic Chemistry published new progress about 52431-30-8. 52431-30-8 belongs to bromides-buliding-blocks, auxiliary class Liquid Crystal &OLED Materials, name is 2,5-Dibromo-3,4-dinitrothiophene, and the molecular formula is C4Br2N2O4S, COA of Formula: C4Br2N2O4S.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

Kharasch, M. S. published the artcileVapor-phase photochemical bromination of 2,3-dimethylbutane and 2,2,4,4-tetramethylpentane, Category: bromides-buliding-blocks, the publication is Journal of Organic Chemistry (1955), 680-8, database is CAplus.

cf. C.A. 50, 173e. The vapor-phase, photochem. bromination of 700 g. (CHMe₂)₂ (I) with 360 g. Br is carried out in the apparatus described earlier (cf. Zimmt, Dissertation, Univ. of Chicago, 1951). After 10 h. the bromination products are stripped of HBr with N and the residue is fractionally distilled, giving 35% 2-bromo-2,3-dimethylbutane, b_27.5 41-1.5°, n_D²⁰ 1.4541. Cooling the distillation residue gives 4% (CBrMe₂)₂, subliming 170-5° without melting. High-vacuum distillation of the high-boiling residue gives 3 fractions: (a) 46 g., b_0.2 44-6°; (b) 5.4 g., b_0.2 67-70°; (c) 10.1 g., b_0.4 96-100°. Redistillation of a gives 25% of a mixture of cis- and trans-(:CMeCH₂Br)₂, b_0.1 40°, needles, m. 57-7.5°; b is a mixture of tri- and tetrabromides and is not investigated further; recrystallization of c gives 5% tetrabromide, needles, m. 149-52°, of unknown structure. Treating 2 g. of a in 25 cc. CCl₄ with 1.5 g. Br 40 min. at 20° with moderate illumination gives 1.8 g. (CBrMeCH₂Br)₂, faintly yellow needles, m. 137-8°. Because little or no bromination of 2,2,4,4-tetramethylpentane (II) occurs in the vapor phase photochem. bromination at 100° and because of the limited amount of II available a special apparatus, similar to that for I, is used. The bromination of 27 g. II with 14 g. Br is carried out over a period of 7.5 h. at 200°. The reaction product is freed of Br and HBr with N and fractionally distilled in vacuo giving 3 fractions: (d) 0.7 g., b₅ 51°, n_D²⁰ 1.4690; (e) 1.1 g., b₅ 51-2°, n_D²⁰ 1.4695; (f) 11.2 g., b₅ 52°, n_D²⁰ 1.4719; and 0.6 g. residue, apparently a dibromide. The total yield of d-f is 72.2% and is shown to be 2-bromo-2,3,4,4-tetramethylpentane (III). Treating f 0.5 h. with AgNO₃ gives 92.5% AgBr. Shaking 2.1 g. f with 2 g. AgOAc in 30 cc. AcOH and 0.3 cc. Ac₂O 1 h. and distilling off the solvent in vacuo leave 0.5 g. residue which gives a pos. hydroxamic acid test for esters. Neutralizing the distillate with Na₂CO₃, extracting with Et₂O, and evaporating the extract leave 0.6 g. unsaturated material which, on ozonization, gives HCHO. Shaking 2.07 g. f in 45 cc. anhydrous Et₂O with 7.3 g. 3,4-(O₂N)₂C₆H₃CO₂Ag 36 h. gives 2,3,4,4-tetramethylpent-1-ene, b₇₅₄ 125-6°, n_D²⁰ 1.4261, which (0.1 g.), ozonized in 100 cc. EtOAc 2.5 min. at -40°, gives 3,4,4-trimethylpentan-2-one identified via its 2,4-dinitrophenylhydrazone, orange needles, m. 109-10°. III is formed by rearrangement of a Me group. Mechanisms which account for the formation of mono- and dibromides with free radicals as intermediates are proposed.

Journal of Organic Chemistry published new progress about 594-81-0. 594-81-0 belongs to bromides-buliding-blocks, auxiliary class Bromide,Aliphatic hydrocarbon chain, name is 2,3-Dibromo-2,3-dimethylbutane, and the molecular formula is C6H12Br2, Category: bromides-buliding-blocks.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

Xu, Zi-Yang published the artcilePhotocatalytic Chemodivergent Synthesis of α-gem-Dihalovinyl Ketones and Chromen-2-Ones from Monoalkynes, Formula: C7H11Br, the publication is Advanced Synthesis & Catalysis (2022), 364(15), 2666-2672, database is CAplus.

A general photocatalytic substrate-controlled chemodivergent strategy starting from monoalkynes with polyhalomethanes such as BrCCl₃ and CBr₄ was developed, enabling Kharasch-type addition/nucleophilic substitution cascade to selectively produce α-gem-dihalovinyl ketones and chromen-2-ones with moderate to good yields. Use of monoalkynes without addnl. nucleophilic sites furnished α-gem-dihalovinyl ketones through a Kharasch-type addition and intermol. allylic substitution cascade whereas the latter transformation of 2-ethynylphenols allowed the full breaking of carbon-halogen bonds of BrCX₃ to access functionalized chromen-2-ones. The late-stage application of these resulting α-gem-dihalovinyl ketones demonstrates the versatility of their derivatization.

Advanced Synthesis & Catalysis published new progress about 81216-14-0. 81216-14-0 belongs to bromides-buliding-blocks, auxiliary class Linker,PROTAC Linker, name is 7-Bromohept-1-yne, and the molecular formula is C8H8O3, Formula: C7H11Br.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

Song, Zhidan published the artcileSynthesis and aromatase inhibitory evaluation of 4-N-nitrophenyl substituted amino-4H-1,2,4-triazole derivatives, Related Products of bromides-buliding-blocks, the publication is Bioorganic & Medicinal Chemistry (2016), 24(19), 4723-4730, database is CAplus and MEDLINE.

In this paper, 13 4-N-nitrophenyl substituted amino-4H-1,2,4-triazole derivatives were synthesized and their aromatase inhibitory activities were measured. The results show that the substitution of the groups on benzyl group can further improve their bioactivity and the compound (I) with Cl on the para position of benzyl has the highest bioactivity (IC₅₀ = 9.02 nM). A QSAR model was constructed from the 13 compounds with genetic function approximation using DS 2.1 package. This model can explain 90.09% of the variance (R²_Adj), while it can predict 84.95% of the variance (R²_cv) with the confidence interval of 95%.

Bioorganic & Medicinal Chemistry published new progress about 1997-80-4. 1997-80-4 belongs to bromides-buliding-blocks, auxiliary class Trifluoromethyl,Fluoride,Bromide,Benzene, name is 1-(2-Bromoethyl)-3-(trifluoromethyl)benzene, and the molecular formula is C15H18BF3O4, Related Products of bromides-buliding-blocks.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

Cheng, Xinyi published the artcileOrganozinc pivalates for cobalt-catalyzed difluoroalkylarylation of alkenes, COA of Formula: C4H6BrFO2, the publication is Nature Communications (2021), 12(1), 4366, database is CAplus and MEDLINE.

A cobalt-catalyzed regioselective difluoroalkylarylation of both activated and unactivated alkenes with solid arylzinc pivalates and difluoroalkyl bromides through a cascade Csp₃-Csp₃/Csp₃-Csp₂ bond formation under mild reaction conditions. Indeed, a wide range of functional groups on difluoroalkyl bromides, olefins, 1,3-dienes as well as (hetero)arylzinc pivalates are well tolerated by the cobalt-catalyst, thus furnished three-component coupling products in good yields and with high regio- and diastereoselectivity. Kinetic experiments compared arylzinc pivalates and conventional arylzinc halides highlighted the unique reactivity of these organozinc pivalates. Mechanistic studies strongly supported that the reaction involved direct halogen atom abstraction via single electron transfer to difluoroalkyl bromides from the in-situ formed cobalt(I) species, thus realized a Co(I)/Co(II)/Co(III) catalytic cycle.

Nature Communications published new progress about 401-55-8. 401-55-8 belongs to bromides-buliding-blocks, auxiliary class Fluoride,Bromide,Aliphatic hydrocarbon chain,Ester, name is Ethylbromofluoroacetate, and the molecular formula is C4H6BrFO2, COA of Formula: C4H6BrFO2.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

Peng, Qiang published the artcileThieno[3,4-b]pyrazine-based low bandgap photovoltaic copolymers: Turning the properties by different aza-heteroaromatic donors, Category: bromides-buliding-blocks, the publication is Journal of Polymer Science, Part A: Polymer Chemistry (2011), 49(20), 4458-4467, database is CAplus.

A new series of low-bandgap copolymers based on electron-accepting thieno[3,4-b]pyrazine (TPZ) and different electron-donating aza-heteroaromatic units, such as carbazole (CZ), dithieno[3,2-b:2′,3′-d]pyrrole (TPR) and dithieno[3,2-b:2′,3′-e]pyridine (TPY), have been synthesized by Suzuki or Stille coupling polymerization The resulting copolymers were characterized by NMR, elemental anal., gel permeation chromatog., thermogravimetric anal., and differential scanning calorimetry. UV-vis absorption and cyclic voltammetry measurements show that TPZ-based copolymer with TPR has the best absorption due to the strongest intramol. charge transfer effect and smallest bandgap. The basic electronic structure of D-A model compounds of these copolymers were also studied by d. functional theory (DFT) calculations The conclusion of calculation agreed also well with the exptl. results. The polymer solar cells (PSCs) based on these copolymers were fabricated with a typical structure of ITO/PEDOT:PSS/copolymer:PC₇₁BM/Ca/Al under the illumination of AM 1.5G, 100 mW cm^-2. The performance results showed that TPZ-based copolymer with TPR donor segments showed highest efficiency of 1.55% due to enhanced short-circuit c.d. The present results indicate that good electronic, optical, and photovoltaic properties of TPZ-based copolymers can be achieved by just fine-tuning the structures of aza-heteroaromatic donor segments for their application in PSCs. © 2011 Wiley Periodicals, Inc., J Polym Sci Part A: Polym Chem, 2011.

Journal of Polymer Science, Part A: Polymer Chemistry published new progress about 52431-30-8. 52431-30-8 belongs to bromides-buliding-blocks, auxiliary class Liquid Crystal &OLED Materials, name is 2,5-Dibromo-3,4-dinitrothiophene, and the molecular formula is C4Br2N2O4S, Category: bromides-buliding-blocks.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

Ren, Bo published the artcileDesign, synthesis and in vitro antitumor evaluation of novel pyrazole-benzimidazole derivatives, Name: 4-Bromo-1-(bromomethyl)-2-fluorobenzene, the publication is Bioorganic & Medicinal Chemistry Letters (2021), 128097, database is CAplus and MEDLINE.

A series of novel pyrazole-benzimidazole derivatives I [R = Br, MeO; R¹ = Pr, benzyl, cinnamyl, etc.] were designed, synthesized and evaluated for their in-vitro antiproliferative activity against the HCT116, MCF-7 and Huh-7 cell lines. Among them, compounds I [R = Br, R¹ = Pr, 4-(trifluoromethyl)benzyl; R = MeO, 4-cyanomethyl] showed significant antiproliferative activity against HCT116 cell lines with the IC₅₀ values of 4.33, 5.15 and 4.84μM, resp. Moreover, fluorescent staining studies showed compound I [R = Br, R¹ = 4-(trifluoromethyl)benzyl] could induce cancer cells apoptosis. The flow cytometry assay revealed that compound I [R = Br, R¹ = 4-(trifluoromethyl)benzyl] could induce cell cycle arrest at G0/G1 phase. All in all, these consequences suggested that pyrazole-benzimidazole derivatives I could serve as promising compounds for further research to develop novel and highly potent cancer therapy agents.

Bioorganic & Medicinal Chemistry Letters published new progress about 76283-09-5. 76283-09-5 belongs to bromides-buliding-blocks, auxiliary class Fluoride,Bromide,Benzyl bromide,Benzene, name is 4-Bromo-1-(bromomethyl)-2-fluorobenzene, and the molecular formula is C7H5Br2F, Name: 4-Bromo-1-(bromomethyl)-2-fluorobenzene.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

Fu, Wen published the artcileSynthesis of polymerizable quaternary thiazole salts and their application as antibacterial agents for dental resin, Name: 1-Bromododecane, the publication is Journal of the Mechanical Behavior of Biomedical Materials (2022), 105183, database is CAplus and MEDLINE.

For the purpose of endowing dental resin with antibacterial activity without impairing physicochem. properties, polymerizable quaternarized thiazole salts (QAMEMT-x) with different alkyl chain length (12, 14, and 16) were synthesized and characterized by FT-IR and ¹H-NMR spectra. After adding 5 wt% of QAMEMT-x into Bis-GMA/TEGDMA (50/50, weight/weight) dental resin, double bond conversion (DC), volumetric shrinkage (VS), flexural strength (FS) and modulus (FM), water sorption (WS) and solubility (SL), and antibacterial activity against Streptococcus mutans (S. mutans) of obtained resin systems were investigated. The results showed that 5 wt% of QAMEMT-x had no influence on DC, FS, FM, WS, and SL (α > 0.05), while could reduce VS of dental resin (α < 0.05). Cured resins with 5 wt% of QAMEMT-x all showed antibacterial activity against S. mutans, and QAMEMT-16 could endow cured resin with the strongest antibacterial activity which showed an antibacterial efficiency of more than 99%.

Journal of the Mechanical Behavior of Biomedical Materials published new progress about 143-15-7. 143-15-7 belongs to bromides-buliding-blocks, auxiliary class Bromide,Aliphatic hydrocarbon chain, name is 1-Bromododecane, and the molecular formula is C12H25Br, Name: 1-Bromododecane.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary