4,5-dibromo-2-fluorobenzoic acid

• ChemBase ID: 100034
• Molecular Formular: C7H3Br2FO2
• Molecular Mass: 297.9039232
• Monoisotopic Mass: 295.84838156
• SMILES: OC(=O)c1c(cc(c(c1)Br)Br)F
• Canonical SMILES: OC(=O)c1cc(Br)c(cc1F)Br
• InChI: InChI=1S/C7H3Br2FO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,(H,11,12)
• InChIKey: WQYCLZJOUMEOCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dibromo-2-fluorobenzoic acid
• IUPAC Traditional name: 4,5-dibromo-2-fluorobenzoic acid
• Synonyms: 4,5-Dibromo-2-fluorobenzoic acid

Database IDs

• MDL Number: MFCD00672987
• PubChem SID: 162086485
• PubChem CID: 2773971

CALCULATED PROPERTIES

• Acid pKa: 3.1193264
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9583444
• LogD (pH = 7.4): -0.14755447
• Log P: 3.3110359
• Molar Refractivity: 48.7762 cm^3
• Polarizability: 18.706343 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant