(1S)-1-(3-fluoro-4-methylphenyl)propan-1-ol

• ChemBase编号: 245494
• 分子式: C10H13FO
• 平均质量: 168.2080232
• 单一同位素质量: 168.09504326
• SMILES: c1(cc(ccc1C)[C@@H](O)CC)F
• Canonical SMILES: CC[C@@H](c1ccc(c(c1)F)C)O
• InChI: InChI=1S/C10H13FO/c1-3-10(12)8-5-4-7(2)9(11)6-8/h4-6,10,12H,3H2,1-2H3/t10-/m0/s1
• InChIKey: ZZCGKYXNTIQVJM-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-(3-fluoro-4-methylphenyl)propan-1-ol
• IUPAC传统名: (1S)-1-(3-fluoro-4-methylphenyl)propan-1-ol
• 别名: (1S)-1-(3-fluoro-4-methylphenyl)propan-1-ol

登记号

• MDL号: MFCD15478518
• PubChem SID: 164301404
• PubChem CID: 71757725

理论计算性质

• Acid pKa: 14.410495
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.8011167
• LogD (pH = 7.4): 2.8011167
• Log P: 2.8011167
• 摩尔折射率: 47.0743 cm^3
• 极化性: 17.885706 Å^3
• 极化表面积: 20.23 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): 2.584

产品相关信息

• 纯度: 95%