2-amino-3-bromo-5-fluorobenzoic acid

• ChemBase ID: 96552
• Molecular Formular: C7H5BrFNO2
• Molecular Mass: 234.0225032
• Monoisotopic Mass: 232.94876863
• SMILES: O=C(c1c(c(cc(c1)F)Br)N)O
• Canonical SMILES: Fc1cc(Br)c(c(c1)C(=O)O)N
• InChI: InChI=1S/C7H5BrFNO2/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2H,10H2,(H,11,12)
• InChIKey: LTOCPZGBNWZMBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-bromo-5-fluorobenzoic acid
• IUPAC Traditional name: 2-amino-3-bromo-5-fluorobenzoic acid
• Synonyms: 2-Amino-3-bromo-5-fluorobenzoic acid

Database IDs

• CAS Number: 259269-84-6
• MDL Number: MFCD00662509
• PubChem SID: 162083201
• PubChem CID: 2781703

CALCULATED PROPERTIES

• Acid pKa: 4.200321
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.026145
• LogD (pH = 7.4): -0.6826954
• Log P: 2.3633573
• Molar Refractivity: 45.8538 cm^3
• Polarizability: 16.682562 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+%