[3-(aminomethyl)phenyl]methanol hydrochloride

• ChemBase编号: 143704
• 分子式: C8H12ClNO
• 平均质量: 173.63998
• 单一同位素质量: 173.06074169
• SMILES: c1cc(cc(c1)CO)CN.Cl
• Canonical SMILES: NCc1cccc(c1)CO.Cl
• InChI: InChI=1S/C8H11NO.ClH/c9-5-7-2-1-3-8(4-7)6-10;/h1-4,10H,5-6,9H2;1H
• InChIKey: KRUPXFKQZROJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(aminomethyl)phenyl]methanol hydrochloride
• IUPAC传统名: [3-(aminomethyl)phenyl]methanol hydrochloride
• 别名: [3-(Aminomethyl)phenyl]methanol hydrochloride

登记号

• MDL号: MFCD18071237
• PubChem SID: 162237921
• PubChem CID: 21880608

理论计算性质

• Acid pKa: 14.9891205
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.6532013
• LogD (pH = 7.4): -1.6905153
• Log P: 0.33166447
• 摩尔折射率: 41.3473 cm^3
• 极化性: 16.156628 Å^3
• 极化表面积: 46.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H12ClNO

详细说明

Sigma Aldrich - CBR00928

Other Notes
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