methyl 4-(cyanomethyl)benzoate

• ChemBase编号: 142410
• 分子式: C10H9NO2
• 平均质量: 175.18396
• 单一同位素质量: 175.06332853
• SMILES: COC(=O)c1ccc(cc1)CC#N
• Canonical SMILES: N#CCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C10H9NO2/c1-13-10(12)9-4-2-8(3-5-9)6-7-11/h2-5H,6H2,1H3
• InChIKey: XRZGMNGGCZTNGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(cyanomethyl)benzoate
• IUPAC传统名: methyl 4-(cyanomethyl)benzoate
• 别名: 对氰基甲基苯甲酸甲酯; Methyl 4-(cyanomethyl)benzoate; 4-(Cyanomethyl)benzoic Acid Methyl Ester; α-Cyano-p-toluic Acid Methyl Ester; 4-Cyanomethylbenzoic Acid Methyl Ester; Methyl 4-Cyanomethylbenzoate; Methyl p-(Cyanomethyl)benzoate; Methyl α-Cyano-p-toluate; [p-(Methoxycarbonyl)phenyl]acetonitrile; Methyl 4-(Cyanomethyl)benzoate

登记号

• CAS号: 76469-88-0
• MDL号: MFCD00060695
• PubChem SID: 24884115; 162236640
• PubChem CID: 848548

理论计算性质

• Acid pKa: 13.541701
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6724199
• LogD (pH = 7.4): 1.6724197
• Log P: 1.6724199
• 摩尔折射率: 48.3702 cm^3
• 极化性: 18.272562 Å^3
• 极化表面积: 50.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 55-58 °C(lit.); 60 - 62°C
• 沸点: 110 °C/0.2 mmHg(lit.)
• 疏水性(logP): 1.533

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-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%; 96%; 98%
• 线性分子式: CH3OOCC6H4CH2CN

详细说明

Sigma Aldrich - 655597

包装
5, 25 g in glass bottle

Toronto Research Chemicals - M294750

The key intermediate of Fexofenadine (F322490).

参考文献

• Slater, J., et al.: Drugs, 57, 31 (1999)
• Lv, B., et al.: Chin. J. Med. Chem., 14, 96 (1999)
• Mazier, C., et al.: Bioorg. Med. Chem. Lett., 14, 5423 (1999)