methyl 2,3-dibromo-2-methylpropanoate

• ChemBase ID: 53501
• Molecular Formular: C5H8Br2O2
• Molecular Mass: 259.92382
• Monoisotopic Mass: 257.8891035
• SMILES: C(C(=O)OC)(Br)(CBr)C
• Canonical SMILES: CC(C(=O)OC)(CBr)Br
• InChI: InChI=1S/C5H8Br2O2/c1-5(7,3-6)4(8)9-2/h3H2,1-2H3
• InChIKey: GVLXNUSEDDXIGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-dibromo-2-methylpropanoate
• IUPAC Traditional name: methyl 2,3-dibromo-2-methylpropanoate
• Synonyms: Methyl 2,3-dibromo-2-methylpropanoate

Database IDs

• MDL Number: MFCD00154484
• PubChem SID: 162058264
• PubChem CID: 534286

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1400948
• LogD (pH = 7.4): 2.1400948
• Log P: 2.1400948
• Molar Refractivity: 41.9349 cm^3
• Polarizability: 16.745548 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false