2-amino-3-fluorobenzoic acid

• ChemBase ID: 11785
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: c1(c(c(F)ccc1)N)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1N)F
• InChI: InChI=1S/C7H6FNO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,9H2,(H,10,11)
• InChIKey: KUHAYJJXXGBYBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-fluorobenzoic acid
• IUPAC Traditional name: 2-amino-3-fluorobenzoic acid
• Synonyms: 2-Amino-3-fluorobenzoic acid; 2-amino-3-fluorobenzenecarboxylic acid; 2-Amino-3-fluoro-benzoic acid; 3-Fluoroanthranilic acid; 2-Carboxy-6-fluoroaniline

Database IDs

• CAS Number: 825-22-9; 17609-80-2
• MDL Number: MFCD01569395
• PubChem SID: 160975092
• PubChem CID: 586408

CALCULATED PROPERTIES

• Acid pKa: 4.329823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38824397
• LogD (pH = 7.4): -1.3536699
• Log P: 1.5946047
• Molar Refractivity: 38.231 cm^3
• Polarizability: 13.585691 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C; 185-187°C
• Hydrophobicity(logP): 1.298

Safety Information

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

Product Information

• Purity: >95%; 95%; 98%