2-chloro-1-methanesulfonyl-4-(trifluoromethyl)benzene

• ChemBase编号: 22479
• 分子式: C8H6ClF3O2S
• 平均质量: 258.6452496
• 单一同位素质量: 257.97291277
• SMILES: C(c1cc(c(cc1)S(=O)(=O)C)Cl)(F)(F)F
• Canonical SMILES: Clc1cc(ccc1S(=O)(=O)C)C(F)(F)F
• InChI: InChI=1S/C8H6ClF3O2S/c1-15(13,14)7-3-2-5(4-6(7)9)8(10,11)12/h2-4H,1H3
• InChIKey: ZNAYXQXSMUXTSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-methanesulfonyl-4-(trifluoromethyl)benzene
• IUPAC传统名: 2-chloro-1-methanesulfonyl-4-(trifluoromethyl)benzene
• 别名: 3-Chloro-4-methylsulfonylbenzotrifluoride; 3-Chloro-4-(methylsulphonyl)benzotrifluoride

登记号

• MDL号: MFCD09264544
• PubChem SID: 160985786
• PubChem CID: 20616016

理论计算性质

• Acid pKa: 19.611801
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2954476
• LogD (pH = 7.4): 2.2954476
• Log P: 2.2954476
• 摩尔折射率: 50.8401 cm^3
• 极化性: 19.640842 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 100 - 102 oC; 100-102°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false