4-amino-3-bromo-5-fluorobenzoic acid

• ChemBase ID: 293307
• Molecular Formular: C7H5BrFNO2
• Molecular Mass: 234.0225032
• Monoisotopic Mass: 232.94876863
• SMILES: O=C(O)c1cc(F)c(N)c(Br)c1
• Canonical SMILES: OC(=O)c1cc(F)c(c(c1)Br)N
• InChI: InChI=1S/C7H5BrFNO2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,10H2,(H,11,12)
• InChIKey: PJVAVLLTKLXTFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-bromo-5-fluorobenzoic acid
• IUPAC Traditional name: 4-amino-3-bromo-5-fluorobenzoic acid
• Synonyms: 4-Amino-3-bromo-5-fluorobenzoic acid

Database IDs

• CAS Number: 1027512-98-6
• MDL Number: MFCD09800713
• PubChem SID: 180678838
• PubChem CID: 20325572

CALCULATED PROPERTIES

• Log P: 1.7133573
• Molar Refractivity: 45.8538 cm^3
• Polarizability: 16.681904 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.29244
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.48157573
• LogD (pH = 7.4): -1.2552433

PROPERTIES

Product Information

• Purity: 95+%