2-amino-5-fluoro-3-nitrobenzoic acid

• ChemBase ID: 261076
• Molecular Formular: C7H5FN2O4
• Molecular Mass: 200.1240032
• Monoisotopic Mass: 200.02333487
• SMILES: c1([N+](=O)[O-])c(c(C(=O)O)cc(c1)F)N
• Canonical SMILES: Fc1cc([N+](=O)[O-])c(c(c1)C(=O)O)N
• InChI: InChI=1S/C7H5FN2O4/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2H,9H2,(H,11,12)
• InChIKey: PJWWMVQRAZJKGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-fluoro-3-nitrobenzoic acid
• IUPAC Traditional name: 2-amino-5-fluoro-3-nitrobenzoic acid
• Synonyms: 2-amino-5-fluoro-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD10690693
• PubChem SID: 164316986
• PubChem CID: 18548624

CALCULATED PROPERTIES

• Acid pKa: 3.871127
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.55105233
• LogD (pH = 7.4): -1.0436798
• Log P: 2.184589
• Molar Refractivity: 45.5557 cm^3
• Polarizability: 15.694436 Å^3
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.904

Product Information

• Purity: 95%