2,5-dibromobenzene-1,4-dicarboxylic acid

• ChemBase ID: 66681
• Molecular Formular: C8H4Br2O4
• Molecular Mass: 323.92296
• Monoisotopic Mass: 321.84763261
• SMILES: C(=O)(c1c(cc(C(=O)O)c(c1)Br)Br)O
• Canonical SMILES: OC(=O)c1cc(Br)c(cc1Br)C(=O)O
• InChI: InChI=1S/C8H4Br2O4/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2H,(H,11,12)(H,13,14)
• InChIKey: VUTICWRXMKBOSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromobenzene-1,4-dicarboxylic acid
• IUPAC Traditional name: 2,5-dibromobenzene-1,4-dicarboxylic acid
• Synonyms: 2,5-Dibromobenzene-1,4-dicarboxylic acid; 2,5-Dibromoterephthalic acid; 2,5-Dibromoterephtalic acid

Database IDs

• CAS Number: 13731-82-3
• MDL Number: MFCD00204593
• PubChem SID: 162032418
• PubChem CID: 83690

CALCULATED PROPERTIES

• Acid pKa: 2.3680542
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0287886
• LogD (pH = 7.4): -4.029367
• Log P: 2.8259168
• Molar Refractivity: 55.816 cm^3
• Polarizability: 21.318039 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%