4-(2,2,3,3-tetrafluoropropoxy)benzoic acid

• ChemBase ID: 283794
• Molecular Formular: C10H8F4O3
• Molecular Mass: 252.1623328
• Monoisotopic Mass: 252.040957
• SMILES: C(C(F)F)(COc1ccc(C(=O)O)cc1)(F)F
• Canonical SMILES: FC(C(COc1ccc(cc1)C(=O)O)(F)F)F
• InChI: InChI=1S/C10H8F4O3/c11-9(12)10(13,14)5-17-7-3-1-6(2-4-7)8(15)16/h1-4,9H,5H2,(H,15,16)
• InChIKey: TZPDZECSXKPAGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2,3,3-tetrafluoropropoxy)benzoic acid
• IUPAC Traditional name: 4-(2,2,3,3-tetrafluoropropoxy)benzoic acid
• Synonyms: 4-(2,2,3,3-tetrafluoropropoxy)benzoic acid

Database IDs

• MDL Number: MFCD00498621
• PubChem SID: 180669325
• PubChem CID: 12507364

CALCULATED PROPERTIES

• Acid pKa: 4.353663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.465643
• LogD (pH = 7.4): -0.28314728
• Log P: 2.640136
• Molar Refractivity: 49.0058 cm^3
• Polarizability: 18.323837 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.114

Product Information

• Purity: 95%