3,5-bis(difluoromethoxy)benzoic acid

• ChemBase ID: 246187
• Molecular Formular: C9H6F4O4
• Molecular Mass: 254.1351528
• Monoisotopic Mass: 254.02022155
• SMILES: c1(C(=O)O)cc(cc(c1)OC(F)F)OC(F)F
• Canonical SMILES: FC(Oc1cc(OC(F)F)cc(c1)C(=O)O)F
• InChI: InChI=1S/C9H6F4O4/c10-8(11)16-5-1-4(7(14)15)2-6(3-5)17-9(12)13/h1-3,8-9H,(H,14,15)
• InChIKey: JLSSNDJBOJLEOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(difluoromethoxy)benzoic acid
• IUPAC Traditional name: 3,5-bis(difluoromethoxy)benzoic acid
• Synonyms: 3,5-bis(difluoromethoxy)benzoic acid

Database IDs

• PubChem SID: 164302097
• PubChem CID: 68968511

CALCULATED PROPERTIES

• Acid pKa: 3.5676677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2424692
• LogD (pH = 7.4): -0.18504828
• Log P: 3.1690028
• Molar Refractivity: 46.2584 cm^3
• Polarizability: 17.368866 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.907

Product Information

• Purity: 95%