3-amino-2-fluorobenzoic acid

• ChemBase ID: 98824
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: O=C(c1c(c(ccc1)N)F)O
• Canonical SMILES: OC(=O)c1cccc(c1F)N
• InChI: InChI=1S/C7H6FNO2/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3H,9H2,(H,10,11)
• InChIKey: WZCZMWMNVHEBCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-fluorobenzoic acid
• IUPAC Traditional name: 3-amino-2-fluorobenzoic acid
• Synonyms: 3-Amino-2-fluorobenzoic acid 95%; 3-Amino-2-fluorobenzoic acid

Database IDs

• CAS Number: 914223-43-1
• PubChem SID: 162105285
• PubChem CID: 23094343

CALCULATED PROPERTIES

• Acid pKa: 4.0106673
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5603705
• LogD (pH = 7.4): -2.2116597
• Log P: 0.9446047
• Molar Refractivity: 38.231 cm^3
• Polarizability: 13.585772 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%