(4-methylphenyl)methanesulfonyl chloride

• ChemBase编号: 19112
• 分子式: C8H9ClO2S
• 平均质量: 204.67386
• 单一同位素质量: 204.00117821
• SMILES: c1c(ccc(c1)CS(=O)(=O)Cl)C
• Canonical SMILES: Cc1ccc(cc1)CS(=O)(=O)Cl
• InChI: InChI=1S/C8H9ClO2S/c1-7-2-4-8(5-3-7)6-12(9,10)11/h2-5H,6H2,1H3
• InChIKey: JALKUHLLMWYIAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methylphenyl)methanesulfonyl chloride
• IUPAC传统名: (4-methylphenyl)methanesulfonyl chloride
• 别名: α-(4-甲苯基)甲烷黄酰氯,tech; (4-甲基苯基)甲烷磺酰氯; (4-甲苯基)甲烷磺酰氯; 对甲基-α-甲苯磺酰氯; 对甲基苄磺酰氯; 4-甲基苄磺酰氯; 4-Methylbenzylsulfonyl chloride; alpha-p-Xylenesulfonyl chloride; (4-methylphenyl)methanesulfonyl chloride; 4-Methylbenzylsulfonyl chloride; 4-Methylbenzylsulphonyl chloride; alpha-p-Xylenesulphonyl chloride; (4-Methylphenyl)methylsulphonyl chloride; (4-Methylphenyl)methanesulfonyl chloride; 4-Methylbenzenemethanesulfonyl chloride; p-Methyl-α-toluenesulfonyl chloride; p-Tolylmethanesulfonyl chloride; 4-Methylbenzylsulfonyl chloride

登记号

• CAS号: 51419-59-1
• MDL号: MFCD01631931
• PubChem SID: 24884690; 160982419
• PubChem CID: 2794648

理论计算性质

• Acid pKa: 19.295855
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1951065
• LogD (pH = 7.4): 2.1951065
• Log P: 2.1951065
• 摩尔折射率: 49.8808 cm^3
• 极化性: 20.023472 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: 75-78°C; 76-80 °C; 80°C
• 疏水性(logP): 0.934

安全信息

• 保存注意事项: Corrosive/Moisture Sensitive; IRRITANT, KEEP COLD; 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: 3261; 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): 2; II
• 危险公开号: 22-34; 34
• 安全公开号: 20-26-36/37/39-45; 26-28-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-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
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%; 96%; 97%
• 线性分子式: H3CC6H4CH2SO2Cl

详细说明

Sigma Aldrich - 664766

包装
1 g in glass bottle