2-hydroxy-5-methylbenzoic acid

• ChemBase编号: 85734
• 分子式: C8H8O3
• 平均质量: 152.14732
• 单一同位素质量: 152.04734412
• SMILES: O=C(c1cc(ccc1O)C)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
• InChIKey: DLGBEGBHXSAQOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-methylbenzoic acid
• IUPAC传统名: 5-methylsalicylic acid
• 别名: 2-羟基-5-甲基苯甲酸; 对甲基水杨酸; 5-甲基水杨酸; 2,5-Cresotic acid (8CI); 5-Methyl-2-hydroxybenzoic Acid; 6-Hydroxy-3-methylbenzoic Acid; 6-Hydroxy-m-toluic Acid; NSC 38518; p-Cresotinic Acid; p-Homosalicylic Acid; α-Cresotinic Acid; 5-Methyl Salicylic Acid; 5-Methylsalicylic acid; p-Cresotic acid; 2-Hydroxy-5-methylbenzoic acid; 2-Hydroxy-5-methylbenzoic acid; 5-Methylsalicylic acid

登记号

• CAS号: 89-56-5
• EC号: 201-918-6
• MDL号: MFCD00002461
• Beilstein号: 1909076
• PubChem SID: 24848766; 24882053; 162072850
• PubChem CID: 6973

理论计算性质

• LogD (pH = 7.4): -1.0043751
• Log P: 2.4906847
• 摩尔折射率: 40.3363 cm^3
• 极化性: 15.053095 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 2.7868567
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.16160381

分子性质

理化性质

• 熔点: 150-154 °C; 150-154 °C(lit.); 150-154°C; 151-154°C

安全信息

• 保存注意事项: Harmful/Irritant
• RTECS编号: GP3920200
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 1
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36; 26-36/37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P280H-P305+P351+P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥97.0% (T); 98%
• 级别: purum
• 线性分子式: CH3C6H3(OH)CO2H

详细说明

Sigma Aldrich - 146161

包装
10, 50 g in glass bottle

Toronto Research Chemicals - M326220

Toxicity is similar to salicylic acid. Used in manufacturing of dyes.