2-nitrobenzene-1-sulfonyl chloride

• ChemBase编号: 89776
• 分子式: C6H4ClNO4S
• 平均质量: 221.61826
• 单一同位素质量: 220.95495629
• SMILES: S(=O)(=O)(c1c(cccc1)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1ccccc1S(=O)(=O)Cl
• InChI: InChI=1S/C6H4ClNO4S/c7-13(11,12)6-4-2-1-3-5(6)8(9)10/h1-4H
• InChIKey: WPHUUIODWRNJLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-nitrobenzene-1-sulfonyl chloride
• IUPAC传统名: 2-nitrobenzenesulfonyl chloride
• 别名: 2-硝基苯磺酰氯; 2-Nitrobenzenesulfonyl chloride; 2-nitrobenzene-1-sulfonyl chloride; 2-Nitrobenzenesulfonyl chloride; 2-(Chlorosulphonyl)nitrobenzene; 2-Nitrobenzenesulphonyl chloride 97%

登记号

• CAS号: 1694-92-4
• EC号: 216-907-1
• MDL号: MFCD00007430
• Beilstein号: 521155
• PubChem SID: 24897467; 24886469; 162076632
• PubChem CID: 15540

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8595331
• LogD (pH = 7.4): 1.8595331
• Log P: 1.8595331
• 摩尔折射率: 46.5727 cm^3
• 极化性: 18.461184 Å^3
• 极化表面积: 77.28 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: 63-67 °C(lit.); 63-67°C; 64-69°C; 65-67 °C

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: 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: 34
• 安全公开号: 26-36/37/39-45
• TSCA收录: 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-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

产品相关信息

• 纯度: ≥98.0% (AT); 95+%; 97%
• 级别: purum
• 线性分子式: O2NC6H4SO2Cl

详细说明

Sigma Aldrich - N11507

包装
25, 100 g in glass bottle

参考文献

• Reagent for formation of 2-nitrobenzenesulfonyl derivatives of alcohols and amines, e.g. in the presence of triethylamine. Selective cleavage with PhSH occurs without displacement of the nitro group which sometimes occurs with the 4-nitro isomer (see following entry): Tetrahedron Lett., 36, 6373 (1995). See also 2-Nitrobenzenesulfonamide, A15689.