2,4-dibromobutanoic acid

• ChemBase ID: 797721
• Molecular Formular: C4H6Br2O2
• Molecular Mass: 245.89724
• Monoisotopic Mass: 243.87345343
• SMILES: C(=O)(C(CCBr)Br)O
• Canonical SMILES: OC(=O)C(CCBr)Br
• InChI: InChI=1S/C4H6Br2O2/c5-2-1-3(6)4(7)8/h3H,1-2H2,(H,7,8)
• InChIKey: OFBPRWUYMOUQML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromobutanoic acid
• IUPAC Traditional name: 2,4-dibromobutanoic acid
• Synonyms: 2,4-Dibromo-butyric acid

Database IDs

• CAS Number: 63164-16-9

CALCULATED PROPERTIES

• Acid pKa: 2.5006852
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2660794
• LogD (pH = 7.4): -1.8899305
• Log P: 1.6213945
• Molar Refractivity: 37.3179 cm^3
• Polarizability: 14.804444 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%