4-phenylbenzene-1-sulfonyl chloride

• ChemBase编号: 75243
• 分子式: C12H9ClO2S
• 平均质量: 252.71666
• 单一同位素质量: 252.00117821
• SMILES: S(=O)(=O)(c1ccc(cc1)c1ccccc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C12H9ClO2S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
• InChIKey: ALBQXDHCMLLQMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenylbenzene-1-sulfonyl chloride
• IUPAC传统名: 4-phenylbenzenesulfonyl chloride
• 别名: 4-联苯基磺酰氯; 联苯-4-磺酰氯; Biphenyl-4-sulphonyl chloride; [1,1'-Biphenyl]-4-sulfonyl chloride; 4-phenylbenzene-1-sulfonyl chloride; 4-Phenylbenzenesulfonic acid chloride; 4-Phenylbenzenesulfonyl chloride; p-Phenylbenzenesulfonyl chloride; p-Biphenylsulfonyl chloride; Biphenyl-4-sulfonyl chloride; (4-Biphenylyl)sulfonyl chloride; 4-(Chlorosulfonyl)biphenyl

登记号

• CAS号: 1623-93-4
• EC号: 216-609-1
• MDL号: MFCD00078658
• Beilstein号: 2694373
• PubChem SID: 24878182; 162040161
• PubChem CID: 74192

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5667741
• LogD (pH = 7.4): 3.5667741
• Log P: 3.5667741
• 摩尔折射率: 65.3884 cm^3
• 极化性: 27.281916 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: 103-108 °C(lit.); 112-117°C; 113 - 115°C
• 沸点: 200-205°C/6mm
• 疏水性(logP): 2.058

安全信息

• 保存注意事项: Corrosive; 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; UN3096
• 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: 14-34; 34
• 安全公开号: 26-36/37/39-45
• TSCA收录: 否
• 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
• 欧盟补充危害声明: Reacts violently with water.

产品相关信息

• 纯度: 95%; 95+%; 97%
• 线性分子式: C6H5C6H4SO2Cl

详细说明

Sigma Aldrich - 536938

包装
5 g in glass bottle
Application
Reactant for:
• Preparation of anilinopyrimidinesulfonamides as potential anticancer agents1
• Synthesis of inhibitors of the hypoxia inducible factor pathway2
• Preparation of hydroxy-sulfonyl-piperidinyl butyramides as HDAC inhibitors and potential antitumors3
• Palladium-catalyzed desulfitative C-arylation4