4-(4-methylphenyl)benzene-1-sulfonyl chloride

• ChemBase编号: 76181
• 分子式: C13H11ClO2S
• 平均质量: 266.74324
• 单一同位素质量: 266.01682827
• SMILES: S(=O)(=O)(c1ccc(cc1)c1ccc(cc1)C)Cl
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C13H11ClO2S/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)17(14,15)16/h2-9H,1H3
• InChIKey: DBYXACYHGMSPMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenyl)benzene-1-sulfonyl chloride
• IUPAC传统名: 4-(4-methylphenyl)benzenesulfonyl chloride
• 别名: 4'-甲基联苯-4-磺酰氯; 4'-methyl[1,1'-biphenyl]-4-sulfonyl chloride; 4'-methylbiphenyl-4-sulfonyl chloride; 4-(p-Tolyl)benzenesulfonyl chloride; 4-(4-Methylphenyl)benzenesulfonyl chloride; 4′-Methylbiphenyl-4-sulfonyl chloride; 4'-Methylbiphenyl-4-sulfonyl chloride; 4-(4-Methylphenyl)benzenesulphonyl chloride; 4-[4-(Chlorosulphonyl)phenyl]toluene; 4-(Chlorosulphonyl)-4'-methylbiphenyl; 4'-Methyl-[1,1'-biphenyl]-4-sulphonyl chloride

登记号

• CAS号: 101366-51-2
• MDL号: MFCD01631922
• PubChem SID: 162041089
• PubChem CID: 2794758

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0801954
• LogD (pH = 7.4): 4.0801954
• Log P: 4.0801954
• 摩尔折射率: 70.4296 cm^3
• 极化性: 29.045841 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: 105-110 °C; 105-110°C
• 分配系数: 4.314

安全信息

• 保存注意事项: Corrosive/Moisture Sensitive/Store under Argon; Hygroscopic
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: UN3261
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): III
• 危险公开号: 14-34; 34
• 安全公开号: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA收录: 否
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C13H11ClO2S

详细说明

Sigma Aldrich - 737364

包装
1 g in glass bottle