2-(7-methoxynaphthalen-1-yl)acetonitrile

• ChemBase编号: 173062
• 分子式: C13H11NO
• 平均质量: 197.23254
• 单一同位素质量: 197.08406398
• SMILES: c1c(ccc2c1c(ccc2)CC#N)OC
• Canonical SMILES: N#CCc1cccc2c1cc(OC)cc2
• InChI: InChI=1S/C13H11NO/c1-15-12-6-5-10-3-2-4-11(7-8-14)13(10)9-12/h2-6,9H,7H2,1H3
• InChIKey: PYJMGUQHJINLLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methoxynaphthalen-1-yl)acetonitrile
• IUPAC传统名: 2-(7-methoxynaphthalen-1-yl)acetonitrile
• 别名: 2-(7-methoxynaphthalen-1-yl)acetonitrile; 7-Methoxy-1-naphthaleneacetinitrile; 1-Cyanomethyl-7-methoxynaphthalene; 2-(7-Methoxy-1-naphthyl)acetonitrile; 7-Methoxy-1-naphthylacetonitrile

登记号

• CAS号: 138113-08-3
• MDL号: MFCD08704309
• PubChem SID: 164228972
• PubChem CID: 11264068

理论计算性质

• Acid pKa: 13.724024
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5007484
• LogD (pH = 7.4): 2.5007482
• Log P: 2.5007484
• 摩尔折射率: 59.2583 cm^3
• 极化性: 23.928707 Å^3
• 极化表面积: 33.02 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: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Tan Solid
• 熔点: 81-83°C
• 疏水性(logP): 2.657

产品相关信息

• 纯度: 95%; 95+%