4-bromobenzene-1-sulfonyl chloride

• ChemBase编号: 89775
• 分子式: C6H4BrClO2S
• 平均质量: 255.51676
• 单一同位素质量: 253.88039005
• SMILES: S(=O)(=O)(c1ccc(cc1)Br)Cl
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H4BrClO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H
• InChIKey: KMMHZIBWCXYAAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromobenzene-1-sulfonyl chloride
• IUPAC传统名: 4-bromobenzene-1-sulfonyl chloride; 4-bromobenzenesulfonyl chloride
• 别名: 4-溴苯磺酰氯; 4-溴-苯磺酰氯; p-Bromobenzenesulfonyl Chloride; (4-Bromophenyl)chlorosulfone; 4-Bromobenzene-1-sulfonyl Chloride; 4-Bromophenylsulfonyl Chloride; 4'-Bromobenzenesulfonyl Chloride; Brosyl Chloride; NSC 4506; p-Bromophenylsulfonyl Chloride; p-Brosyl Chloride; 4-Bromobenzenesulfonyl Chloride; 4-Bromobenzenesulfonyl chloride; p-BROMOBENZENESULFONYL CHLORIDE; 4-Bromobenzenesulphonyl chloride

登记号

• CAS号: 98-58-8
• EC号: 202-683-2
• MDL号: MFCD00007437
• Beilstein号: 743518
• 默克索引号: 141407
• PubChem SID: 24850034; 24846817; 162076631
• PubChem CID: 7396

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6883016
• LogD (pH = 7.4): 2.6883016
• Log P: 2.6883016
• 摩尔折射率: 47.875 cm^3
• 极化性: 19.41129 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

• 溶解度: Chloroform; DMSO
• 外观: White Solid
• 熔点: 73-75 °C; 73-75 °C(lit.); 73-77°C; 74-76°C; 75-76°C
• 沸点: 152-154°C/26mm; 152-154°C/26mm; 153 °C/15 mmHg(lit.)

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere
• 保存注意事项: Corrosive/Light Sensitive/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: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-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); 98%; 98+%
• 级别: purum
• 线性分子式: BrC6H4SO2Cl

详细说明

MP Biomedicals - 02154864

Crystalline

Sigma Aldrich - 108669

包装
25, 100 g in glass bottle

Toronto Research Chemicals - B680170

Used for identification of amines, and also in the synthesis and inhibition studies of substituted N-L-histidinylphenylsulfonyl hydrazide.

参考文献

• Teng, H., et al.: Biochemistry, 38, 7363 (1999)
• Abdo, M., et al.: Bioorg. Med. Chem., 15, 4427 (1999)
• Alcohols are converted to 4-brombenzenesulfonate ("brosylate") esters with enhanced leaving group ability relative to the commoner tosylate; see, e.g.: Carbohydr. Res., 46, 53 (1976).
• In the presence of potassium carbonate and a phase-transfer catalyst, N,N'-disubstituted ureas are dehydrated to carbodiimides in high yield: Synthesis, 520 (1987).
• Used in protection of amines as 4-bromobenzenesulfonamides: Synth. Commun., 18, 1615 (1988); Tetrahedron Lett., 30, 2399 (1989).