3,4-dibromobenzoic acid

• ChemBase ID: 294640
• Molecular Formular: C7H4Br2O2
• Molecular Mass: 279.91346
• Monoisotopic Mass: 277.85780337
• SMILES: O=C(O)c1ccc(Br)c(Br)c1
• Canonical SMILES: OC(=O)c1ccc(c(c1)Br)Br
• InChI: InChI=1S/C7H4Br2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
• InChIKey: DHMPDNLGFIBQCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dibromobenzoic acid
• IUPAC Traditional name: 3,4-dibromobenzoic acid
• Synonyms: 3,4-Dibromobenzoic acid

Database IDs

• CAS Number: 619-03-4
• MDL Number: MFCD00094403
• PubChem SID: 180680171
• PubChem CID: 624397

CALCULATED PROPERTIES

• Acid pKa: 3.901878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.564449
• LogD (pH = 7.4): -0.04428593
• Log P: 3.168334
• Molar Refractivity: 48.5598 cm^3
• Polarizability: 18.743336 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%