4-[3-(trifluoromethyl)phenoxy]butanoic acid

• ChemBase编号: 18692
• 分子式: C11H11F3O3
• 平均质量: 248.1984496
• 单一同位素质量: 248.06602887
• SMILES: C(c1cc(OCCCC(=O)O)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)CCCOc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H11F3O3/c12-11(13,14)8-3-1-4-9(7-8)17-6-2-5-10(15)16/h1,3-4,7H,2,5-6H2,(H,15,16)
• InChIKey: BROOMGSHOWKNNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(trifluoromethyl)phenoxy]butanoic acid
• IUPAC传统名: 4-[3-(trifluoromethyl)phenoxy]butanoic acid
• 别名: 4-(3-Trifluoromethyl-phenoxy)-butyric acid

登记号

• MDL号: MFCD08111620
• PubChem SID: 160981999
• PubChem CID: 6501489

理论计算性质

• Acid pKa: 3.9664578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1553696
• LogD (pH = 7.4): -0.48091155
• Log P: 2.6970804
• 摩尔折射率: 54.0339 cm^3
• 极化性: 20.183867 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false