5-bromo-4-chloro-2-fluorobenzoic acid

• ChemBase ID: 99755
• Molecular Formular: C7H3BrClFO2
• Molecular Mass: 253.4529232
• Monoisotopic Mass: 251.89889724
• SMILES: OC(=O)c1cc(c(cc1F)Cl)Br
• Canonical SMILES: OC(=O)c1cc(Br)c(cc1F)Cl
• InChI: InChI=1S/C7H3BrClFO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,(H,11,12)
• InChIKey: GJVIVXZNTOVQRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloro-2-fluorobenzoic acid
• IUPAC Traditional name: 5-bromo-4-chloro-2-fluorobenzoic acid
• Synonyms: 5-Bromo-4-chloro-2-fluorobenzoic acid

Database IDs

• CAS Number: 289038-22-8
• MDL Number: MFCD00672928
• PubChem SID: 162086004
• PubChem CID: 2773265

CALCULATED PROPERTIES

• Acid pKa: 3.1815581
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8517306
• LogD (pH = 7.4): -0.30230266
• Log P: 3.146328
• Molar Refractivity: 45.9582 cm^3
• Polarizability: 17.530025 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%