5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]thiophene-2-sulfonyl chloride

• ChemBase编号: 10365
• 分子式: C9H6ClF3N2O2S2
• 平均质量: 330.7343496
• 单一同位素质量: 329.95113178
• SMILES: s1c(ccc1c1n(nc(c1)C(F)(F)F)C)S(=O)(=O)Cl
• Canonical SMILES: Cn1nc(cc1c1ccc(s1)S(=O)(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C9H6ClF3N2O2S2/c1-15-5(4-7(14-15)9(11,12)13)6-2-3-8(18-6)19(10,16)17/h2-4H,1H3
• InChIKey: FTIBGHOWVJVQPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]thiophene-2-sulfonyl chloride
• IUPAC传统名: 5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonyl chloride
• 别名: 2-(Chlorosulphonyl)-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]thiophene; 5-[1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]thiophene-2-sulphonyl chloride 97%; 5-[1-Methyl-3-(trifluoromethyl)pyrazole-5-yl]-thiophene-2-sulfonyl chloride

登记号

• CAS号: 230295-11-1
• MDL号: MFCD00830811
• PubChem SID: 160973672
• PubChem CID: 2775673

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1214778
• LogD (pH = 7.4): 3.1214783
• Log P: 3.1214783
• 摩尔折射率: 75.8208 cm^3
• 极化性: 26.011892 Å^3
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 65-67°C

安全信息

• 保存注意事项: Corrosive/Stench; MOISTURE SENSITIVE, CORROSIVE
• TSCA收录: false

产品相关信息

• 纯度: 97%