2-[3-(pentafluoroethyl)phenoxy]acetic acid

• ChemBase编号: 244893
• 分子式: C10H7F5O3
• 平均质量: 270.152796
• 单一同位素质量: 270.03153518
• SMILES: C(C(F)(F)F)(c1cc(OCC(=O)O)ccc1)(F)F
• Canonical SMILES: OC(=O)COc1cccc(c1)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C10H7F5O3/c11-9(12,10(13,14)15)6-2-1-3-7(4-6)18-5-8(16)17/h1-4H,5H2,(H,16,17)
• InChIKey: CZCUJEUAIHDYFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(pentafluoroethyl)phenoxy]acetic acid
• IUPAC传统名: 3-(pentafluoroethyl)phenoxyacetic acid
• 别名: 2-[3-(pentafluoroethyl)phenoxy]acetic acid

登记号

• PubChem SID: 164300803
• PubChem CID: 71757612

理论计算性质

• Acid pKa: 3.0949595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.496747
• LogD (pH = 7.4): -0.590124
• Log P: 2.872049
• 摩尔折射率: 49.2475 cm^3
• 极化性: 18.330976 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

• 疏水性(logP): 2.628

产品相关信息

• 纯度: 95%