4-(2,2-difluoroethoxy)benzoic acid

• ChemBase ID: 283524
• Molecular Formular: C9H8F2O3
• Molecular Mass: 202.1548264
• Monoisotopic Mass: 202.04415056
• SMILES: C(=O)(c1ccc(OCC(F)F)cc1)O
• Canonical SMILES: FC(COc1ccc(cc1)C(=O)O)F
• InChI: InChI=1S/C9H8F2O3/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4,8H,5H2,(H,12,13)
• InChIKey: JPXVLMHHANYKKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08696482
• PubChem SID: 180669055
• PubChem CID: 19622774

CALCULATED PROPERTIES

• Acid pKa: 4.354442
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7657246
• LogD (pH = 7.4): -0.983204
• Log P: 1.9394932
• Molar Refractivity: 44.3378 cm^3
• Polarizability: 16.67606 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.598

Product Information

• Purity: 95%