3-amino-4-fluorobenzoic acid hydrochloride

• ChemBase ID: 93646
• Molecular Formular: C7H7ClFNO2
• Molecular Mass: 191.5873832
• Monoisotopic Mass: 191.01493437
• SMILES: O=C(c1cc(c(cc1)F)N)O.Cl
• Canonical SMILES: OC(=O)c1ccc(c(c1)N)F.Cl
• InChI: InChI=1S/C7H6FNO2.ClH/c8-5-2-1-4(7(10)11)3-6(5)9;/h1-3H,9H2,(H,10,11);1H
• InChIKey: OVKIGFOQERHAIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-fluorobenzoic acid hydrochloride
• IUPAC Traditional name: 3-amino-4-fluorobenzoic acid hydrochloride
• Synonyms: 3-Amino-4-fluorobenzoic acid hydrochloride 97%; 3-AMINO-4-FLUOROBENZOIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 3799-24-4
• MDL Number: MFCD06656013
• PubChem SID: 162080331
• PubChem CID: 44717306

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: 240-242°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%