[3-(trifluoromethyl)phenyl]methanesulfonyl chloride

• ChemBase编号: 97983
• 分子式: C8H6ClF3O2S
• 平均质量: 258.6452496
• 单一同位素质量: 257.97291277
• SMILES: S(=O)(=O)(Cc1cc(ccc1)C(F)(F)F)Cl
• Canonical SMILES: ClS(=O)(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H6ClF3O2S/c9-15(13,14)5-6-2-1-3-7(4-6)8(10,11)12/h1-4H,5H2
• InChIKey: WIGCBGFBBRJTLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(trifluoromethyl)phenyl]methanesulfonyl chloride
• IUPAC传统名: [3-(trifluoromethyl)phenyl]methanesulfonyl chloride
• 别名: 3-(Trifluoromethyl)benzylsulfonyl chloride; 3-Trifluoromethyl-alpha-toluenesulfonyl chloride; (3-(Trifluoromethyl)phenyl)methanesulfonyl chloride; [3-(trifluoromethyl)phenyl]methanesulfonyl chloride; [3-(Trifluoromethyl)phenyl]methylsulphonyl chloride; 3-[(Chlorosulphonyl)methyl]benzotrifluoride; 3-(Trifluoromethyl)benzylsulphonyl chloride; 3-TRIFLUOROMETHYLBENZYLSULFONYL CHLORIDE

登记号

• CAS号: 127162-96-3
• MDL号: MFCD01631926; MFCD01631932
• PubChem SID: 162084459
• PubChem CID: 2794646

理论计算性质

• Acid pKa: 18.564142
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5595336
• LogD (pH = 7.4): 2.5595336
• Log P: 2.5595336
• 摩尔折射率: 50.8133 cm^3
• 极化性: 19.659998 Å^3
• 极化表面积: 34.14 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: 59 - 61°C; 59-61°C
• 分配系数: 3.16176
• 疏水性(logP): 1.318

安全信息

• 保存注意事项: Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: UN3261
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): II
• 危险公开号: 34
• 安全公开号: 20-26-36/37/39-45-60
• TSCA收录: 否
• GHS危险品标识: GHS05
• GHS危险声明: H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501

产品相关信息

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