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

• ChemBase ID: 244893
• Molecular Formular: C10H7F5O3
• Molecular Mass: 270.152796
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pentafluoroethyl)phenoxy]acetic acid
• IUPAC Traditional name: 3-(pentafluoroethyl)phenoxyacetic acid
• Synonyms: 2-[3-(pentafluoroethyl)phenoxy]acetic acid

Database IDs

• PubChem SID: 164300803
• PubChem CID: 71757612

CALCULATED PROPERTIES

• Acid pKa: 3.0949595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.496747
• LogD (pH = 7.4): -0.590124
• Log P: 2.872049
• Molar Refractivity: 49.2475 cm^3
• Polarizability: 18.330976 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.628

Product Information

• Purity: 95%