methyl 3-(chlorosulfonyl)thiophene-2-carboxylate

• ChemBase编号: 10362
• 分子式: C6H5ClO4S2
• 平均质量: 240.6845
• 单一同位素质量: 239.93177832
• SMILES: c1(S(=O)(=O)Cl)c(C(=O)OC)scc1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)Cl
• InChI: InChI=1S/C6H5ClO4S2/c1-11-6(8)5-4(2-3-12-5)13(7,9)10/h2-3H,1H3
• InChIKey: PJVJBDAUWILEOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(chlorosulfonyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 3-(chlorosulfonyl)thiophene-2-carboxylate
• 别名: 2-甲氧羰基-3-噻吩磺酰氯; 2-Carbomethoxy-3-thiophenesulfonyl chloride; 3-Chlorosulfonylthiophene-2-carboxylic acid methyl ester; Methyl 3-chlorosulfonylthiophene-2-carboxylate; methyl 3-chlorosulfonylthiophene-2-carboxylate; 2-(Methoxycarbonyl)thiophene-3-sulphonyl chloride 95%; 2-Carbomethoxy-3-thiophenesulfonyl chloride; methyl 3-(chlorosulfonyl)thiophene-2-carboxylate; 2-(Methoxycarbonyl)thiophene-3-sulfonyl chloride

登记号

• CAS号: 59337-92-7
• MDL号: MFCD00068160
• PubChem SID: 160973669; 24878474
• PubChem CID: 2736733

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8359072
• LogD (pH = 7.4): 1.8359072
• Log P: 1.8359072
• 摩尔折射率: 49.1674 cm^3
• 极化性: 19.7866 Å^3
• 极化表面积: 60.44 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: 61-64 °C(lit.); 61-64°C; 63-64°C
• 疏水性(logP): -0.139

安全信息

• 保存注意事项: Corrosive; IRRITANT; 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): 3; III
• 危险公开号: 34
• 安全公开号: 20-26-36/37/39-45-60; 26-27-36/37/39
• TSCA收录: false; 是
• 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-P501; 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 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%; 95+%
• Empirical Formula (Hill Notation): C6H5ClO4S2

详细说明

Sigma Aldrich - 540501

包装
1, 5, 25 g in glass bottle