(2,4-dichlorophenyl)methanesulfonyl chloride

• ChemBase编号: 32050
• 分子式: C7H5Cl3O2S
• 平均质量: 259.5374
• 单一同位素质量: 257.90758344
• SMILES: C(S(=O)(=O)Cl)c1ccc(cc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)CS(=O)(=O)Cl
• InChI: InChI=1S/C7H5Cl3O2S/c8-6-2-1-5(7(9)3-6)4-13(10,11)12/h1-3H,4H2
• InChIKey: SNLHLLYEHFIELA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,4-dichlorophenyl)methanesulfonyl chloride
• IUPAC传统名: (2,4-dichlorophenyl)methanesulfonyl chloride
• 别名: (2,4-Dichlorophenyl)-methanesulfonyl chloride; (2,4-Dichlorophenyl)methylsulphonyl chloride; 2,4-Dichlorobenzylsulphonyl chloride; (2,4-Dichlorophenyl)methanesulfonyl chloride; 2,4-Dichlorobenzylsulfonyl chloride; (2,4-dichlorophenyl)methanesulfonyl chloride

登记号

• CAS号: 88691-50-3
• MDL号: MFCD04116370
• PubChem SID: 160995357
• PubChem CID: 594471

理论计算性质

• Acid pKa: 17.693827
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8897743
• LogD (pH = 7.4): 2.8897743
• Log P: 2.8897743
• 摩尔折射率: 54.4492 cm^3
• 极化性: 22.173996 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: 78-82 °C; 83-85°C
• 疏水性(logP): 1.861

安全信息

• 保存注意事项: Corrosive/Moisture Sensitive/Store under Argon; TOXIC, CORROSIVE
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 德国WGK号: 3
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45
• TSCA收录: false
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314
• GHS警示性声明: P280-P305 + P351 + P338-P310
• 欧盟补充危害声明: Reacts violently with water.

产品相关信息

• 纯度: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H5Cl3O2S

详细说明

Sigma Aldrich - 734853

包装
1 g in glass bottle