2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile

• ChemBase编号: 165122
• 分子式: C15H19NO2
• 平均质量: 245.31686
• 单一同位素质量: 245.14157885
• SMILES: c1cc(ccc1C(C1(CCCCC1)O)C#N)OC
• Canonical SMILES: COc1ccc(cc1)C(C1(O)CCCCC1)C#N
• InChI: InChI=1S/C15H19NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-10H2,1H3
• InChIKey: ASYJSBPNAIDUHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile
• IUPAC传统名: 2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile
• 别名: α-(1-Hydroxycyclohexyl)-4-methoxy-benzeneacetonitrile; α-(p-Methoxyphenyl)-α-(1-hydroxycyclohexyl)acetonitrile; 1-(Cyano-(4-methoxyphenyl)ethyl)cyclohexanol; 2-(1-Hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile

登记号

• CAS号: 93413-76-4
• MDL号: MFCD06658142
• PubChem SID: 162259255
• PubChem CID: 9899621

理论计算性质

• Acid pKa: 13.064977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.496526
• LogD (pH = 7.4): 2.496525
• Log P: 2.496526
• 摩尔折射率: 70.0611 cm^3
• 极化性: 27.304512 Å^3
• 极化表面积: 53.25 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

• 溶解度: Chloroform; Ethyl Acetate; Methanol; THF
• 外观: White Solid
• 熔点: 121-123°C

安全信息

• 保存条件: -20°C Freezer

产品相关信息

• 纯度: 95+%; 97%

详细说明

Toronto Research Chemicals - C982103

An intermediate in the synthesis of N,O-Didesmethylvenlafaxine, a metabolite of Venlafaxine.