4-methylbenzene-1-sulfonamide

• ChemBase编号: 104717
• 分子式: C7H9NO2S
• 平均质量: 171.21686
• 单一同位素质量: 171.03539953
• SMILES: Cc1ccc(cc1)S(=O)(=O)N
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
• InChIKey: LMYRWZFENFIFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methylbenzene-1-sulfonamide
• IUPAC传统名: p-toluenesulfonamide
• 别名: 对甲苯磺酰胺; 对甲苯磺胺; 4-Methylbenzenesulfonamide; p-Toluenesulfonamide; 4-Toluenesulfonic acid amide; p-TOLUENESULFONAMIDE; 4-Methylbenzenesulfonamide; Toluene-4-sulfonamide

登记号

• CAS号: 70-55-3
• EC号: 200-741-1
• MDL号: MFCD00011692
• Beilstein号: 472689
• PubChem SID: 24889261; 162091689; 24854164; 24846713
• PubChem CID: 6269

理论计算性质

• Acid pKa: 10.456078
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0926937
• LogD (pH = 7.4): 1.09236
• Log P: 1.092698
• 摩尔折射率: 43.2571 cm^3
• 极化性: 17.380774 Å^3
• 极化表面积: 60.16 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: 134-137 °C(lit.); 135-137 °C; 136-139°C
• 沸点: 221°C/10mm
• 闪点: 202 °C; 202°C(395°F); 395.6 °F

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: XT5075000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1
• 危险公开号: 36; 36/37/38
• 安全公开号: 26; 26-37-60
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H319
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 相关基因信息: human ... CA1(759), CA2(760), CA5A(763), CA5B(11238)

产品相关信息

• 纯度: ≥99%; ≥99.0% (TLC); 98%; 98+%
• 级别: purum; reagent grade; ReagentPlus®
• 线性分子式: CH3C6H4SO2NH2

详细说明

MP Biomedicals - 02156936

Crystalline

Sigma Aldrich - 105902

包装
1 kg in poly bottle
250 g in poly bottle

Sigma Aldrich - 236330

包装
10, 50 g in poly bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

参考文献

• Use of p-toluenesulfonamide as a derivative of ammonia activated to alkylation by alkyl halides is exemplified by the synthesis of N-tosyl-2,3-dihydroisoindole from o-xylylene dibromide: Org. Synth. Coll., 5, 1064 (1973). Similarly, has been used as the precursor of nitrogen-containing crown ethers; see, e.g.: J. Org. Chem., 53, 5292 (1988).
• Precursor of N-tosyl imines, which are useful intermediates in synthesis: Synlett, 2097 (2003).