3-amino-5-fluorobenzoic acid

• ChemBase ID: 69038
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: C(=O)(c1cc(cc(c1)F)N)O
• Canonical SMILES: Nc1cc(F)cc(c1)C(=O)O
• InChI: InChI=1S/C7H6FNO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,9H2,(H,10,11)
• InChIKey: RYLBYCHERDTVAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-fluorobenzoic acid
• IUPAC Traditional name: 3-amino-5-fluorobenzoic acid
• Synonyms: 3-Amino-5-fluorobenzoic acid

Database IDs

• CAS Number: 786616-54-4
• MDL Number: MFCD07779526
• PubChem SID: 162034767
• PubChem CID: 17915148

CALCULATED PROPERTIES

• Acid pKa: 4.456364
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.14216739
• LogD (pH = 7.4): -1.9048359
• Log P: 0.9446047
• Molar Refractivity: 38.231 cm^3
• Polarizability: 13.583461 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%