4-acetamidobenzene-1-sulfonyl chloride

• ChemBase编号: 89845
• 分子式: C8H8ClNO3S
• 平均质量: 233.67202
• 单一同位素质量: 232.9913418
• SMILES: S(=O)(=O)(c1ccc(cc1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClNO3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)
• InChIKey: GRDXCFKBQWDAJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetamidobenzene-1-sulfonyl chloride
• IUPAC传统名: 4-acetamidobenzenesulfonyl chloride
• 别名: 4-乙酰氨基苯磺酰氯; 4-乙酰氨基苯磺酰氯; N-乙酰磺胺酰氯; 4-Acetamidobenzenesulfonyl chloride; p-ACETAMINOBENZENESULFONYL CHLORIDE; 4-Acetamidobenzenesulfonyl chloride; N-Acetylsulfanilyl chloride; 4-(Acetylamino)benzene-2,3,5,6-sulfonyl Chloride; NSC 127860; ASC; 4-(Acetylamino)phenylsulfonyl Chloride; p-Acetamidophenylsulfonyl Chloride; N-Acetylsulfanilyl Chloride; Dagenan Chloride; N-(4-Chlorosulfonylphenyl)acetamide; 4-(Acetylamino)benzenesulfonyl Chloride; 4-acetamidobenzene-1-sulfonyl chloride; 4-Acetamidobenzenesulphonyl chloride

登记号

• CAS号: 121-60-8
• EC号: 204-485-1
• MDL号: MFCD00007442
• Beilstein号: 746676
• 默克索引号: 14103
• PubChem SID: 162076700; 24847112
• PubChem CID: 8481

理论计算性质

• Acid pKa: 13.388176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1572592
• LogD (pH = 7.4): 1.1572587
• Log P: 1.1572592
• 摩尔折射率: 55.1152 cm^3
• 极化性: 21.34403 Å^3
• 极化表面积: 63.24 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: 142°C; 142-145 °C (dec.)(lit.); ca 146°C dec.

安全信息

• 保存注意事项: Corrosive/Moisture Sensitive; Moisture Sensitive
• RTECS编号: DB8837500
• 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; 34-37
• 安全公开号: 26-36/37/39-45
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H314-H318; H314-H335
• 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: 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: ≥97.0% (AT); 98%; 98+%
• 级别: purum
• 线性分子式: 4-(CH3CONH)C6H4SO2Cl

详细说明

MP Biomedicals - 05211363

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 112747

包装
1 kg in glass bottle
100 g in glass bottle

Toronto Research Chemicals - A170950

A sulfanilamide derivative of Chitosan with antifungal properties.

参考文献

• Tashiro, T., et al.: Bioorg. Med. Chem., 16, 8896 (2008)
• Alcalde, E., et al.: J. Med. Chem., 52, 675 (2008)