2-amino-3,5-dibromo-6-fluorobenzoic acid

• ChemBase ID: 93866
• Molecular Formular: C7H4Br2FNO2
• Molecular Mass: 312.9185632
• Monoisotopic Mass: 310.85928059
• SMILES: Fc1c(c(c(cc1Br)Br)N)C(=O)O
• Canonical SMILES: OC(=O)c1c(N)c(Br)cc(c1F)Br
• InChI: InChI=1S/C7H4Br2FNO2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,11H2,(H,12,13)
• InChIKey: DHWCACOUGDPIBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,5-dibromo-6-fluorobenzoic acid
• IUPAC Traditional name: 2-amino-3,5-dibromo-6-fluorobenzoic acid
• Synonyms: 3,5-Dibromo-6-fluoroanthranilic acid; 2-Amino-3,5-dibromo-6-fluorobenzoic acid 98%

Database IDs

• CAS Number: 175135-10-1
• MDL Number: MFCD00042156
• PubChem SID: 162080523
• PubChem CID: 2735895

CALCULATED PROPERTIES

• Acid pKa: 3.641031
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2571121
• LogD (pH = 7.4): -0.20335458
• Log P: 3.1321099
• Molar Refractivity: 53.4766 cm^3
• Polarizability: 19.890968 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235-238°C

Safety Information

• Storage Warning: Irritant