4-methylnaphthalene-1-carboxylic acid

• ChemBase编号: 70091
• 分子式: C12H10O2
• 平均质量: 186.2066
• 单一同位素质量: 186.06807956
• SMILES: c1(ccc(c2ccccc12)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c2c1cccc2)C
• InChI: InChI=1S/C12H10O2/c1-8-6-7-11(12(13)14)10-5-3-2-4-9(8)10/h2-7H,1H3,(H,13,14)
• InChIKey: SIVYRLBDAPKADZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methylnaphthalene-1-carboxylic acid
• IUPAC传统名: 4-methylnaphthalene-1-carboxylic acid
• 别名: 4-甲基-1-萘甲酸; 4-Methyl-1-naphthoic acid; 4-Methyl-1-naphthalenecarboxylic Acid; 1-Methyl-4-naphthalenecarboxylic Acid; 1-Methyl-4-naphthoic Acid; 4-Methyl-1-naphthalenecarboxylic Acid.; 4-Methyl-1-naphthoic acid

登记号

• CAS号: 4488-40-8
• MDL号: MFCD00671557
• PubChem SID: 24874559; 162035816
• PubChem CID: 3014285

理论计算性质

• Acid pKa: 3.834388
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.464737
• LogD (pH = 7.4): -0.11252506
• Log P: 3.1337268
• 摩尔折射率: 54.8056 cm^3
• 极化性: 21.952404 Å^3
• 极化表面积: 37.3 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: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 176-179°C; 179-181 °C(lit.); 179-181°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false; 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95+%; 97%
• 线性分子式: CH3C10H6CO2H

详细说明

Sigma Aldrich - 526533

包装
10 g in glass bottle

Toronto Research Chemicals - M321090

Naphthalenecarboxylic acid derivatives known for their antidote activity against urea and other herbicides.