3-(propan-2-yl)phenyl N-methylcarbamate

• ChemBase编号: 128159
• 分子式: C11H15NO2
• 平均质量: 193.2423
• 单一同位素质量: 193.11027873
• SMILES: O=C(Oc1cc(ccc1)C(C)C)NC
• Canonical SMILES: CNC(=O)Oc1cccc(c1)C(C)C
• InChI: InChI=1S/C11H15NO2/c1-8(2)9-5-4-6-10(7-9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)
• InChIKey: GYKXQTKSWLAUIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)phenyl N-methylcarbamate
• IUPAC传统名: 3-isopropylphenyl N-methylcarbamate
• 别名: 3-Isopropylphenyl N-methylcarbamate; 3-Isopropylphenyl methylcarbamate; m-Cumenol methylcarbamate; m-Cumenyl methylcarbamate; m-Isopropylphenol methylcarbamate; m-Isopropylphenyl N-methylcarbamate; m-Isopropylphenyl methylcarbamate; M-Cumenyl methylcarbamate

登记号

• CAS号: 64-00-6
• PubChem SID: 162222473
• PubChem CID: 6143
• Chemspider ID: 5913
• 维基百科标题: M-Cumenyl_methylcarbamate

理论计算性质

• Acid pKa: 14.771976
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.7156465
• LogD (pH = 7.4): 2.7156465
• Log P: 2.7156465
• 摩尔折射率: 54.9546 cm^3
• 极化性: 21.333382 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true