methyl 2,3-dibromobutanoate

• ChemBase ID: 249940
• Molecular Formular: C5H8Br2O2
• Molecular Mass: 259.92382
• Monoisotopic Mass: 257.8891035
• SMILES: C(C(=O)OC)(C(Br)C)Br
• Canonical SMILES: COC(=O)C(C(Br)C)Br
• InChI: InChI=1S/C5H8Br2O2/c1-3(6)4(7)5(8)9-2/h3-4H,1-2H3
• InChIKey: HABGKCAIPKECQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-dibromobutanoate
• IUPAC Traditional name: methyl 2,3-dibromobutanoate
• Synonyms: methyl 2,3-dibromobutanoate

Database IDs

• CAS Number: 5469-24-9
• MDL Number: MFCD07366333
• PubChem SID: 164305850
• PubChem CID: 230405

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1239038
• LogD (pH = 7.4): 2.1239038
• Log P: 2.1239038
• Molar Refractivity: 41.6404 cm^3
• Polarizability: 16.745546 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.976

Product Information

• Purity: 95%