2-amino-4-fluoro-5-nitrobenzoic acid

• ChemBase ID: 268761
• Molecular Formular: C7H5FN2O4
• Molecular Mass: 200.1240032
• Monoisotopic Mass: 200.02333487
• SMILES: c1([N+](=O)[O-])cc(c(cc1F)N)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)O)c(cc1F)N
• InChI: InChI=1S/C7H5FN2O4/c8-4-2-5(9)3(7(11)12)1-6(4)10(13)14/h1-2H,9H2,(H,11,12)
• InChIKey: NVZBXVCRFGPOAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-fluoro-5-nitrobenzoic acid
• IUPAC Traditional name: 2-amino-4-fluoro-5-nitrobenzoic acid
• Synonyms: 2-amino-4-fluoro-5-nitrobenzoic acid

Database IDs

• MDL Number: MFCD22369994
• PubChem SID: 164324671
• PubChem CID: 59868521

CALCULATED PROPERTIES

• Acid pKa: 4.425845
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.42680198
• LogD (pH = 7.4): -1.3333559
• Log P: 1.5345889
• Molar Refractivity: 45.5557 cm^3
• Polarizability: 15.691931 Å^3
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.294

Product Information

• Purity: 95%