2,3-dibromobenzoic acid

• ChemBase ID: 288537
• Molecular Formular: C7H4Br2O2
• Molecular Mass: 279.91346
• Monoisotopic Mass: 277.85780337
• SMILES: O=C(O)c1cccc(Br)c1Br
• Canonical SMILES: OC(=O)c1cccc(c1Br)Br
• InChI: InChI=1S/C7H4Br2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
• InChIKey: YNVNFMCYBIBHLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromobenzoic acid
• IUPAC Traditional name: 2,3-dibromobenzoic acid
• Synonyms: 2,3-Dibromobenzoic acid

Database IDs

• CAS Number: 603-78-1
• MDL Number: MFCD11520726
• PubChem SID: 180674068
• PubChem CID: 182487

CALCULATED PROPERTIES

• Acid pKa: 3.1046138
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8019807
• LogD (pH = 7.4): -0.2924401
• Log P: 3.168334
• Molar Refractivity: 48.5598 cm^3
• Polarizability: 18.746109 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%