4-[(3,4-difluorophenyl)amino]-3-nitrobenzoic acid

• ChemBase ID: 264846
• Molecular Formular: C13H8F2N2O4
• Molecular Mass: 294.2104264
• Monoisotopic Mass: 294.04521319
• SMILES: c1([N+](=O)[O-])c(Nc2cc(c(cc2)F)F)ccc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)[N+](=O)[O-])Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C13H8F2N2O4/c14-9-3-2-8(6-10(9)15)16-11-4-1-7(13(18)19)5-12(11)17(20)21/h1-6,16H,(H,18,19)
• InChIKey: VCKODVCSCULQLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02112883
• PubChem SID: 164320756
• PubChem CID: 24100990

CALCULATED PROPERTIES

• Acid pKa: 4.2823286
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3550408
• LogD (pH = 7.4): 1.6203539
• Log P: 4.596143
• Molar Refractivity: 69.5579 cm^3
• Polarizability: 24.870703 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 4.354

Product Information

• Purity: 95%