2,2,3,3-tetrafluoropropyl 4-hydroxybenzoate

• ChemBase ID: 113357
• Molecular Formular: C10H8F4O3
• Molecular Mass: 252.1623328
• Monoisotopic Mass: 252.040957
• SMILES: C(C(F)F)(COC(=O)c1ccc(cc1)O)(F)F
• Canonical SMILES: FC(C(COC(=O)c1ccc(cc1)O)(F)F)F
• InChI: InChI=1S/C10H8F4O3/c11-9(12)10(13,14)5-17-8(16)6-1-3-7(15)4-2-6/h1-4,9,15H,5H2
• InChIKey: YGEVQEXZCKHLCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3-tetrafluoropropyl 4-hydroxybenzoate
• IUPAC Traditional name: 2,2,3,3-tetrafluoropropyl 4-hydroxybenzoate
• Synonyms: 4-Hydroxy-benzoic acid 2,2,3,3-tetrafluoro-propyl ester

Database IDs

• MDL Number: MFCD02639869
• PubChem SID: 162098710
• PubChem CID: 881402

CALCULATED PROPERTIES

• Acid pKa: 8.494835
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8396997
• LogD (pH = 7.4): 2.806796
• Log P: 2.8401358
• Molar Refractivity: 49.2926 cm^3
• Polarizability: 18.476334 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.97184

Product Information

• Purity: 95+%