benzenesulfonyl chloride

• ChemBase编号: 77969
• 分子式: C6H5ClO2S
• 平均质量: 176.6207
• 单一同位素质量: 175.96987808
• SMILES: S(=O)(=O)(c1ccccc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C6H5ClO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H
• InChIKey: CSKNSYBAZOQPLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzenesulfonyl chloride
• IUPAC传统名: benzenesulfonyl chloride
• 别名: 苯磺酰氯; Benzenesulfonyl chloride; Benzenesulfochloride; Benzenesulfonyl Chloride; Benzenesulphonyl chloride 99%

登记号

• CAS号: 98-09-9
• EC号: 202-636-6
• MDL号: MFCD00007426
• Beilstein号: 606926
• 默克索引号: 141072
• PubChem SID: 24846802; 162042808; 24846801
• PubChem CID: 7369

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9195489
• LogD (pH = 7.4): 1.9195489
• Log P: 1.9195489
• 摩尔折射率: 40.2522 cm^3
• 极化性: 16.404224 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 13-15 °C(lit.); 13-15°C; 14-15°C
• 沸点: 251-252 °C(lit.); 251-252°C; 252°C
• 闪点: 132 °C; 132°C; 132°C(270°F); 269.6 °F
• 密度: 1.377; 1.384; 1.384 g/mL at 25 °C(lit.)
• 折射率: 1.5525; n20/D 1.551; n20/D 1.551(lit.); n20/D 1.552
• 蒸汽压: 0.04 mmHg ( 20 °C)

安全信息

• 保存注意事项: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; Moisture Sensitive
• RTECS编号: DB8750000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X
• 联合国危险货物编号: 2225; UN2225
• 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: 20/22-34-42/43; 22-34
• 安全公开号: 23-26-36/37/39-45; 26-36/37/39-45
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H302-H314-H317-H332-H334; H314-H318-H302
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2225 8/PG 3

产品相关信息

• 纯度: ≥97.0% (AT); ≥99.0% (AT); 96%; 98%; 99%
• 级别: for HPLC derivatization; purum
• 痕量阳离子: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• 线性分子式: C6H5SO2Cl

详细说明

Sigma Aldrich - 108138

Application
用于制备 α-二砜的试剂。1
包装
1 kg in glass bottle
5, 100, 500 g in glass bottle

Sigma Aldrich - 108111

包装
1, 3 kg in glass bottle
25 g in glass bottle

参考文献

• Reacts with ?-hydroxy esters in pyridine to give ?-lactones which, at higher temperatures eliminate CO₂ in a stereospecific alkene synthesis: J. Am. Chem. Soc., 94, 2000 (1972); J. Org. Chem., 39, 1322, 1650 (1974):
  
• Alternatively, MgBr₂ induces a ring-opening reaction leading to ?-unsaturated acids. See, e.g.: Synth. Commun., 19, 2243 (1989).