{5-[(4-bromophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl}methanol

• ChemBase编号: 99999
• 分子式: C12H10BrF3N2OS
• 平均质量: 367.1848096
• 单一同位素质量: 365.96493061
• SMILES: n1(C)nc(c(c1Sc1ccc(cc1)Br)CO)C(F)(F)F
• Canonical SMILES: OCc1c(Sc2ccc(cc2)Br)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C12H10BrF3N2OS/c1-18-11(20-8-4-2-7(13)3-5-8)9(6-19)10(17-18)12(14,15)16/h2-5,19H,6H2,1H3
• InChIKey: QWQQIXZONFKMSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(4-bromophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl}methanol
• IUPAC传统名: {5-[(4-bromophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl}methanol
• 别名: [5-(4-Bromophenylthio)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol; 5-(4-Bromophenylthio)-4-(hydroxymethyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole 97%

登记号

• MDL号: MFCD00172639
• PubChem SID: 162086245
• PubChem CID: 1475909

理论计算性质

• Acid pKa: 14.08487
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9442477
• LogD (pH = 7.4): 3.944248
• Log P: 3.944248
• 摩尔折射率: 86.9392 cm^3
• 极化性: 28.196705 Å^3
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 99-101°C

安全信息

• 保存注意事项: Irritant