3,5-dibromo-2-fluorobenzoic acid

• ChemBase ID: 93404
• Molecular Formular: C7H3Br2FO2
• Molecular Mass: 297.9039232
• Monoisotopic Mass: 295.84838156
• SMILES: OC(=O)c1c(c(cc(c1)Br)Br)F
• Canonical SMILES: Brc1cc(Br)c(c(c1)C(=O)O)F
• InChI: InChI=1S/C7H3Br2FO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
• InChIKey: SDWUPFWGSABRHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-2-fluorobenzoic acid
• IUPAC Traditional name: 3,5-dibromo-2-fluorobenzoic acid
• Synonyms: 3,5-Dibromo-2-fluorobenzoic acid

Database IDs

• MDL Number: MFCD03094094
• PubChem SID: 162080089
• PubChem CID: 2773970

CALCULATED PROPERTIES

• Acid pKa: 3.012461
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.85982966
• LogD (pH = 7.4): -0.16205819
• Log P: 3.3110359
• Molar Refractivity: 48.7762 cm^3
• Polarizability: 18.70757 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant