2-(2H5)phenylpropanenitrile

• ChemBase编号: 176636
• 分子式: C9H9N
• 平均质量: 131.17446
• 单一同位素质量: 131.07349929
• SMILES: C(C)(c1ccccc1)C#N
• Canonical SMILES: CC(c1ccccc1)C#N
• InChI: InChI=1S/C9H9N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,1H3
• InChIKey: NVAOLENBKNECGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(^2H₅)phenylpropanenitrile
• IUPAC传统名: 2-(^2H₅)phenylpropanenitrile
• 别名: α-Methyl-benzeneacetonitrile-d5; Hydratroponitrile-d5; (+/-)-α-Methylbenzeneacetonitrile-d5; NSC 11264-d5; NSC 37485-d5; dl-2-Phenylpropionitrile-d5; dl-α-Phenylethyl Isocyanide-d5; α-Cyanoethylbenzene-d5; α-Methylbenzeneacetonitrile-d5; α-Methylbenzyl Cyanide-d5; α-Methylphenylacetonitrile-d5; α-Phenylethyl Cyanide-d5; 2-Phenylpropionitrile-d5

登记号

• PubChem SID: 164232546
• PubChem CID: 71751637

理论计算性质

• Acid pKa: 14.723603
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.2119293
• LogD (pH = 7.4): 2.2119293
• Log P: 2.2119293
• 摩尔折射率: 40.9194 cm^3
• 极化性: 15.737448 Å^3
• 极化表面积: 23.79 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: Dichloromethane
• 外观: Yellow Oil