3-amino-4-fluorobenzoic acid

• ChemBase ID: 11719
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: c1c(c(cc(c1)C(=O)O)N)F
• Canonical SMILES: OC(=O)c1ccc(c(c1)N)F
• InChI: InChI=1S/C7H6FNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11)
• InChIKey: WFSPEVFSRUTRCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-fluorobenzoic acid
• IUPAC Traditional name: 3-amino-4-fluorobenzoic acid
• Synonyms: 3-Amino-4-fluorobenzoic acid; 5-Carboxy-2-fluoroaniline

Database IDs

• CAS Number: 2365-85-7
• MDL Number: MFCD00130055
• PubChem SID: 160975026
• PubChem CID: 75396

CALCULATED PROPERTIES

• Acid pKa: 4.908491
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.25414428
• LogD (pH = 7.4): -1.5105969
• Log P: 0.9446047
• Molar Refractivity: 38.231 cm^3
• Polarizability: 13.583857 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-183°C
• Hydrophobicity(logP): 1.168

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%