2,3-difluoro-5-nitrobenzoic acid

• ChemBase ID: 275636
• Molecular Formular: C7H3F2NO4
• Molecular Mass: 203.0998264
• Monoisotopic Mass: 203.00301402
• SMILES: c1(c(c(cc([N+](=O)[O-])c1)F)F)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(F)c(c(c1)C(=O)O)F
• InChI: InChI=1S/C7H3F2NO4/c8-5-2-3(10(13)14)1-4(6(5)9)7(11)12/h1-2H,(H,11,12)
• InChIKey: MURQTOITBVYFMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-5-nitrobenzoic acid
• IUPAC Traditional name: 2,3-difluoro-5-nitrobenzoic acid
• Synonyms: 2,3-difluoro-5-nitrobenzoic acid

Database IDs

• MDL Number: MFCD09859890
• PubChem SID: 164331546
• PubChem CID: 54593790

CALCULATED PROPERTIES

• Acid pKa: 2.5828385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9665898
• LogD (pH = 7.4): -1.6514237
• Log P: 1.8562168
• Molar Refractivity: 41.0717 cm^3
• Polarizability: 14.429287 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.74

Product Information

• Purity: 95%