[4-(trifluoromethoxy)phenyl]methanesulfonyl chloride

• ChemBase编号: 61423
• 分子式: C8H6ClF3O3S
• 平均质量: 274.6446496
• 单一同位素质量: 273.96782739
• SMILES: C(S(=O)(=O)Cl)c1ccc(cc1)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)CS(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C8H6ClF3O3S/c9-16(13,14)5-6-1-3-7(4-2-6)15-8(10,11)12/h1-4H,5H2
• InChIKey: PMHRLICMFSITAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(trifluoromethoxy)phenyl]methanesulfonyl chloride
• IUPAC传统名: [4-(trifluoromethoxy)phenyl]methanesulfonyl chloride
• 别名: [4-(trifluoromethoxy)phenyl]methanesulfonyl chloride; 4-(Trifluoromethoxy)phenylmethanesulfonyl chloride; [4-(Trifluoromethoxy)phenyl]methylsulphonyl chloride; 4-(Chlorosulphonyl)-alpha,alpha,alpha-trifluoroanisole; 4-(Trifluoromethoxy)benzylsulphonyl chloride

登记号

• MDL号: MFCD09811274
• PubChem SID: 162027164
• PubChem CID: 18072683

理论计算性质

• Acid pKa: 18.877798
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1127965
• LogD (pH = 7.4): 3.1127965
• Log P: 3.1127965
• 摩尔折射率: 47.9099 cm^3
• 极化性: 20.461254 Å^3
• 极化表面积: 43.37 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: 81-84°C
• 疏水性(logP): 1.463

安全信息

• 保存注意事项: CORROSIVE; Corrosive/Moisture Sensitive/Store under Argon
• TSCA收录: false

产品相关信息

• 纯度: 95%