2-[1-(hydroxymethyl)cyclopropyl]acetonitrile

• ChemBase编号: 92454
• 分子式: C6H9NO
• 平均质量: 111.14176
• 单一同位素质量: 111.06841391
• SMILES: OCC1(CC#N)CC1
• Canonical SMILES: OCC1(CC1)CC#N
• InChI: InChI=1S/C6H9NO/c7-4-3-6(5-8)1-2-6/h8H,1-3,5H2
• InChIKey: WYOMLUMUVAPMKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(hydroxymethyl)cyclopropyl]acetonitrile
• IUPAC传统名: 2-[1-(hydroxymethyl)cyclopropyl]acetonitrile
• 别名: 2-[1-(hydroxymethyl)cyclopropyl]acetonitrile; [1-(Cyanomethyl)cycloprop-1-yl]methanol; 1-(Cyanomethyl)-1-(hydroxymethyl)cyclopropane; [1-(Hydroxymethyl)cycloprop-1-yl]acetonitrile 97%

登记号

• CAS号: 152922-71-9
• MDL号: MFCD08235273
• PubChem SID: 162079152
• PubChem CID: 9964076

理论计算性质

• Acid pKa: 15.076156
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.17772318
• LogD (pH = 7.4): -0.17772318
• Log P: -0.17772318
• 摩尔折射率: 29.8471 cm^3
• 极化性: 11.528167 Å^3
• 极化表面积: 44.02 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

• 疏水性(logP): -0.307

安全信息

• 保存注意事项: Harmful/Irritant/Moisture Sensitive/Store under Argon

产品相关信息

• 纯度: 95%