2-[3,5-bis(trifluoromethyl)phenoxy]acetic acid

• ChemBase编号: 248674
• 分子式: C10H6F6O3
• 平均质量: 288.1432592
• 单一同位素质量: 288.02211337
• SMILES: C(c1cc(C(F)(F)F)cc(c1)OCC(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)COc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H6F6O3/c11-9(12,13)5-1-6(10(14,15)16)3-7(2-5)19-4-8(17)18/h1-3H,4H2,(H,17,18)
• InChIKey: LAICZTCYXNZHMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-bis(trifluoromethyl)phenoxy]acetic acid
• IUPAC传统名: 3,5-bis(trifluoromethyl)phenoxyacetic acid
• 别名: [3,5-bis(trifluoromethyl)phenoxy]acetic acid

登记号

• MDL号: MFCD06655560
• PubChem SID: 164304584
• PubChem CID: 4962125

理论计算性质

• Acid pKa: 2.6153443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2527227
• LogD (pH = 7.4): -0.4567344
• Log P: 3.049255
• 摩尔折射率: 50.5532 cm^3
• 极化性: 18.33506 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 102 - 104°C
• 疏水性(logP): 3.446

产品相关信息

• 纯度: 95%