2-hydroxy-4-methylbenzoic acid

• ChemBase编号: 70592
• 分子式: C8H8O3
• 平均质量: 152.14732
• 单一同位素质量: 152.04734412
• SMILES: C(=O)(c1c(cc(cc1)C)O)O
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)O
• InChI: InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
• InChIKey: NJESAXZANHETJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-methylbenzoic acid
• IUPAC传统名: 4-methylsalicylic acid; cresotic acid
• 别名: 2-羟基-4-甲基苯甲酸; 间甲基水杨酸; 4-甲基水杨酸; 2-Hydroxy-4-methylbenzoic acid; m-Cresotic acid; 4-Methylsalicylic acid; 2-Hydroxy-4-methylbenzoic acid; 2,4-Cresotic Acid; 2-Hydroxy-p-toluic Acid; 4-Methyl-2-hydroxybenzenecarboxylic Acid; 4-Methyl-2-hydroxybenzoic Acid; NSC 16634; m-Cresotinic Acid; m-Homosalicylic Acid; p-Methylsalicylic Acid; γ-Cresotic Acid; 4-Methyl Salicylic Acid

登记号

• CAS号: 50-85-1
• EC号: 200-068-3
• MDL号: MFCD00002454
• Beilstein号: 2208140
• 默克索引号: 142580
• PubChem SID: 162036307; 24854681
• PubChem CID: 5788

理论计算性质

• Acid pKa: 2.9894197
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.01847557
• LogD (pH = 7.4): -0.9851488
• Log P: 2.4906847
• 摩尔折射率: 40.3363 cm^3
• 极化性: 15.05375 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

分子性质

理化性质

• 熔点: 173-177 °C(lit.); 176-180°C

安全信息

• 保存注意事项: IRRITANT
• RTECS编号: GP3920100
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36/37; 26-37/39
• TSCA收录: false; 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: 95+%; 98%; 99%
• 线性分子式: CH3C6H3(OH)CO2H

详细说明

Sigma Aldrich - 244503

包装
25, 100 g in poly bottle

Toronto Research Chemicals - M326215

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