3,5-difluoro-2-nitrobenzoic acid

• ChemBase ID: 93511
• Molecular Formular: C7H3F2NO4
• Molecular Mass: 203.0998264
• Monoisotopic Mass: 203.00301402
• SMILES: O=C(c1c(c(cc(c1)F)F)[N+](=O)[O-])O
• Canonical SMILES: Fc1cc(F)c(c(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C7H3F2NO4/c8-3-1-4(7(11)12)6(10(13)14)5(9)2-3/h1-2H,(H,11,12)
• InChIKey: ZBEWIPTYUHHZIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-2-nitrobenzoic acid
• IUPAC Traditional name: 3,5-difluoro-2-nitrobenzoic acid
• Synonyms: 2-Carboxy-4,6-difluoronitrobenzene; 3,5-Difluoro-2-nitrobenzoic acid

Database IDs

• CAS Number: 331765-71-0
• MDL Number: MFCD04035649
• PubChem SID: 162080196
• PubChem CID: 2783365

CALCULATED PROPERTIES

• Acid pKa: 1.665322
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4986122
• LogD (pH = 7.4): -1.6705525
• Log P: 1.8562168
• Molar Refractivity: 41.0717 cm^3
• Polarizability: 14.434163 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold