4,5-difluorobenzene-1,2-dicarboxylic acid

• ChemBase ID: 255384
• Molecular Formular: C8H4F2O4
• Molecular Mass: 202.1117664
• Monoisotopic Mass: 202.00776505
• SMILES: c1(c(cc(c(c1)F)F)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc(F)c(cc1C(=O)O)F
• InChI: InChI=1S/C8H4F2O4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2H,(H,11,12)(H,13,14)
• InChIKey: FFSBOABNRUJQFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-difluorobenzene-1,2-dicarboxylic acid
• IUPAC Traditional name: 4,5-difluorobenzene-1,2-dicarboxylic acid
• Synonyms: 4,5-difluorophthalic acid

Database IDs

• CAS Number: 18959-31-4
• MDL Number: MFCD00077514
• PubChem SID: 164311294
• PubChem CID: 643382

CALCULATED PROPERTIES

• Acid pKa: 2.7486858
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5128078
• LogD (pH = 7.4): -3.9962003
• Log P: 1.5738155
• Molar Refractivity: 41.0032 cm^3
• Polarizability: 14.819564 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 1.008

Product Information

• Purity: 95%; 95+%