2-methyl-2-phenylpropanoic acid

• ChemBase编号: 68953
• 分子式: C10H12O2
• 平均质量: 164.20108
• 单一同位素质量: 164.08372962
• SMILES: C(=O)(C(C)(c1ccccc1)C)O
• Canonical SMILES: OC(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C10H12O2/c1-10(2,9(11)12)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,11,12)
• InChIKey: YYEROYLAYAVZNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-phenylpropanoic acid
• IUPAC传统名: cuminic acid
• 别名: α,α-二甲基苯乙酸; α,α-DIMETHYLPHENYLACETIC ACID; α,α-Dimethylbenzeneacetic Acid; α-Methylhydratropic Acid; 2,2-Dimethyl-2-phenylacetic Acid; 2-Methyl-2-phenylpropanoic Acid; 2-Methyl-2-phenylpropionic Acid; 2-Phenyl-2-methylpropionic Acid; NSC 28952; NSC 29095; TH 4161; α,α-Dimethylphenylacetic Acid; 2-Phenylisobutyric Acid; 2-Phenylisobutyric acid; alpha,alpha-Dimethylphenylacetic acid; 2-Methyl-2-phenylpropionic acid

登记号

• CAS号: 826-55-1
• EC号: 212-556-3
• MDL号: MFCD00014332
• PubChem SID: 162034683
• PubChem CID: 13222

理论计算性质

• Acid pKa: 4.613336
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7713095
• LogD (pH = 7.4): -0.0052024443
• Log P: 2.7099948
• 摩尔折射率: 46.4411 cm^3
• 极化性: 18.198584 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Insoluble in water
• 外观: Crystalline
• 熔点: 80-82°C
• 沸点: 146.5°C

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/38
• 安全公开号: 26
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319
• GHS警示性声明: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - P335300

Used in the synthesis of Fexofenadine hydrochloride (F322470).

参考文献

• Hartwig, J., et al.: Nature, 455, 314 (2008)
• Phipps, R., et al.: Science, 323, 1593 (2008)