4-[(4-fluorophenyl)amino]-3-nitrobenzoic acid

• ChemBase ID: 49995
• Molecular Formular: C13H9FN2O4
• Molecular Mass: 276.2199632
• Monoisotopic Mass: 276.054635
• SMILES: c1([N+](=O)[O-])c(Nc2ccc(F)cc2)ccc(c1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Nc1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C13H9FN2O4/c14-9-2-4-10(5-3-9)15-11-6-1-8(13(17)18)7-12(11)16(19)20/h1-7,15H,(H,17,18)
• InChIKey: WAGHQKHIJQOTSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)amino]-3-nitrobenzoic acid
• IUPAC Traditional name: 4-[(4-fluorophenyl)amino]-3-nitrobenzoic acid
• Synonyms: 4-(4-Fluoroanilino)-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD13557500
• PubChem SID: 162054758
• PubChem CID: 11196638

CALCULATED PROPERTIES

• Acid pKa: 4.2828646
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2128417
• LogD (pH = 7.4): 1.4780381
• Log P: 4.4534407
• Molar Refractivity: 69.3415 cm^3
• Polarizability: 25.056177 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false