2,4-dibromobenzoic acid

• ChemBase ID: 69616
• Molecular Formular: C7H4Br2O2
• Molecular Mass: 279.91346
• Monoisotopic Mass: 277.85780337
• SMILES: C(=O)(c1c(cc(cc1)Br)Br)O
• Canonical SMILES: Brc1ccc(c(c1)Br)C(=O)O
• InChI: InChI=1S/C7H4Br2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
• InChIKey: NAGGYODWMPFKJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromobenzoic acid
• IUPAC Traditional name: 2,4-dibromobenzoic acid
• Synonyms: 2,4-Dibromobenzoic acid

Database IDs

• CAS Number: 611-00-7
• MDL Number: MFCD00234253
• PubChem SID: 162035342
• PubChem CID: 11896

CALCULATED PROPERTIES

• Acid pKa: 3.2184463
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9083867
• LogD (pH = 7.4): -0.27380702
• Log P: 3.168334
• Molar Refractivity: 48.5598 cm^3
• Polarizability: 18.74094 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C; 50-52°C
• Hydrophobicity(logP): 3.093

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%