benzenesulfonic acid

• ChemBase编号: 77883
• 分子式: C6H6O3S
• 平均质量: 158.17504
• 单一同位素质量: 158.00376505
• SMILES: S(=O)(=O)(c1ccccc1)O
• Canonical SMILES: OS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)
• InChIKey: SRSXLGNVWSONIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzenesulfonic acid
• IUPAC传统名: benzenesulfonic acid
• 别名: 苯磺酸; 苯磺酸 溶液; Benzenesulfonic acid; Benzenesulphonic acid 94%; Benzene sulphonic acid; Benzenesulphonic acid; Phenylsulfonic acid; Benzenesulfonic acid; Benzenesulfonic acid solution

登记号

• CAS号: 98-11-3
• EC号: 202-638-7
• MDL号: MFCD00011689
• Beilstein号: 742513; 4552655
• 默克索引号: 141070
• PubChem SID: 24847719; 162042726; 24848198
• PubChem CID: 7371
• Chemspider ID: 7093
• 美国药典/FDA物质标识码: 685928Z18A
• 维基百科标题: Benzenesulfonic_acid

理论计算性质

• Acid pKa: -2.3604202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2222449
• LogD (pH = 7.4): -1.2222463
• Log P: 1.1541525
• 摩尔折射率: 36.6805 cm^3
• 极化性: 14.9541025 Å^3
• 极化表面积: 54.37 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: H2O: soluble0.1 g/10 mL, clear, colorless; Soluble in alcohol, insoluble in non-polar solvents; Soluble in water
• 外观: Colorless crystalline solid
• 熔点: * 44 °C (hydrate)* 51 °C (anhydrous); 30-60 °C
• 沸点: 190°C
• 闪点: >110°C(230°F); >113 °C; >235.4 °F
• 密度: 1.30; 1.32 g/cm^3 (47 °C)
• 疏水性(logP): -0.645
• pKa: -2.8

安全信息

• 保存注意事项: Harmful/Corrosive
• RTECS编号: DB4200000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X
• 联合国危险货物编号: 2583; 2586; UN2586
• 德国WGK号: 1
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; 3; III
• 危险公开号: 22-34; R20 R22 R34 R36 R37 R38
• 安全公开号: 20-26-36/37/39-45; 26-36/37/39-45; S26 S36/37/39 S45
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS06; GHS07
• GHS警示词: Danger
• 主要危害: Corrosive
• GHS危险声明: H301-H315-H318; H302-H314; H314; H314-H318-H302
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P301 + P310-P305 + P351 + P338; 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; Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2583 8/PG 2; UN 2586 8/PG 3

产品相关信息

• 纯度: ≥90% (T); ≥98.0% (w/w) (T); ≥99.8% (area, HPLC); 30-35% (T); 90%; 95%; 95+%; 98.0% (T); tech. ca 75% w/w aq. soln.
• 级别: technical; technical grade
• 适用性: corresponds for identity (IR) (ATR)
• 燃烧残渣: ≤0.2%
• 杂质: ≤0.05% phenyl p-tolylsulfone(area); ≤0.1% any not specified impurity(area); ≤1% water (Karl Fischer); ≤1.0% water; ≤2 mg/kg residual solvents (benzene) (GC); ≤5000 mg/kg residual solvents (heptane) (GC); ≤890 mg/kg residual solcents (toluene) (GC)
• 痕量阴离子: sulfate (SO42-): ≤600 mg/kg
• 产品质量级别: GMP
• 线性分子式: C6H5SO3H
• Empirical Formula (Hill Notation): C6H6O3S

详细说明

Sigma Aldrich - 12635

包装
1 kg in glass bottle
25 kg in steel drum
25, 100, 500 g in glass bottle

Sigma Aldrich - 135070

包装
1 kg in glass bottle
100 g in glass bottle

Sigma Aldrich - 93792

Analysis Note
白色/无色至浅米色晶体；粉末中带结块
包装
根据要求可提供大包装