1-[(1Z)-(2-chlorophenyl)(methylimino)methyl]cyclopentan-1-ol hydrochloride

• ChemBase编号: 164608
• 分子式: C13H17Cl2NO
• 平均质量: 274.18618
• 单一同位素质量: 273.06871953
• SMILES: c1cccc(c1Cl)/C(=N/C)/C1(CCCC1)O.Cl
• Canonical SMILES: C/N=C(\C1(O)CCCC1)/c1ccccc1Cl.Cl
• InChI: InChI=1S/C13H16ClNO.ClH/c1-15-12(13(16)8-4-5-9-13)10-6-2-3-7-11(10)14;/h2-3,6-7,16H,4-5,8-9H2,1H3;1H/b15-12-
• InChIKey: CKDXSVLVPYBGPG-OBBOLZQKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1Z)-(2-chlorophenyl)(methylimino)methyl]cyclopentan-1-ol hydrochloride
• IUPAC传统名: 1-[(1Z)-(2-chlorophenyl)(methylimino)methyl]cyclopentan-1-ol hydrochloride
• 别名: 2-Chlorophenyl-1-hydroxy-1-cyclopentyl N-Methyl Ketimine Hydrochloride; 1-[(2-Chlorophenyl)(methylimino)methyl]cyclopentanol Hydrochloride

登记号

• CAS号: 90717-16-1
• PubChem SID: 162258743
• PubChem CID: 13086941

理论计算性质

• Acid pKa: 13.549017
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8086703
• LogD (pH = 7.4): 3.1307435
• Log P: 3.1368766
• 摩尔折射率: 66.3746 cm^3
• 极化性: 25.696314 Å^3
• 极化表面积: 32.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C379760

1-[(2-Chlorophenyl)(methylimino)methyl]cyclopentanol has potential use as a component of household cleaning solution products. IT is also an intermediate in the production of the cyclohexanone analogue.