2,5-dibromohexanedioic acid

• ChemBase ID: 10685
• Molecular Formular: C6H8Br2O4
• Molecular Mass: 303.93332
• Monoisotopic Mass: 301.87893274
• SMILES: OC(=O)C(CCC(C(=O)O)Br)Br
• Canonical SMILES: BrC(C(=O)O)CCC(C(=O)O)Br
• InChI: InChI=1S/C6H8Br2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)
• InChIKey: KABAKEOYQZKPBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromohexanedioic acid
• IUPAC Traditional name: 2,5-dibromohexanedioic acid
• Synonyms: 2,5-Dibromoadipic acid

Database IDs

• CAS Number: 3479-85-4
• MDL Number: MFCD00046516
• PubChem SID: 160973992
• PubChem CID: 99860

CALCULATED PROPERTIES

• Acid pKa: 2.1460316
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.908581
• LogD (pH = 7.4): -5.1877494
• Log P: 1.8286967
• Molar Refractivity: 47.7924 cm^3
• Polarizability: 19.153263 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%