2-amino-6-bromo-3-fluorobenzoic acid

• ChemBase ID: 65820
• Molecular Formular: C7H5BrFNO2
• Molecular Mass: 234.0225032
• Monoisotopic Mass: 232.94876863
• SMILES: c1cc(c(c(c1Br)C(=O)O)N)F
• Canonical SMILES: OC(=O)c1c(Br)ccc(c1N)F
• InChI: InChI=1S/C7H5BrFNO2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,10H2,(H,11,12)
• InChIKey: VZFVWAWYEGYHJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-bromo-3-fluorobenzoic acid
• IUPAC Traditional name: 2-amino-6-bromo-3-fluorobenzoic acid
• Synonyms: 2-Amino-6-bromo-3-fluorobenzoic acid

Database IDs

• CAS Number: 1153974-98-1
• MDL Number: MFCD12137185
• PubChem SID: 162031559
• PubChem CID: 43555852

CALCULATED PROPERTIES

• Acid pKa: 3.4977481
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.36946553
• LogD (pH = 7.4): -1.0127
• Log P: 2.3633573
• Molar Refractivity: 45.8538 cm^3
• Polarizability: 16.681936 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.656

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%