ethyl 2,3-dibromo-2-methylpropanoate

• ChemBase ID: 10721
• Molecular Formular: C6H10Br2O2
• Molecular Mass: 273.9504
• Monoisotopic Mass: 271.90475356
• SMILES: C(C(C(=O)OCC)(C)Br)Br
• Canonical SMILES: CCOC(=O)C(CBr)(Br)C
• InChI: InChI=1S/C6H10Br2O2/c1-3-10-5(9)6(2,8)4-7/h3-4H2,1-2H3
• InChIKey: ZYTBREBYDYHRRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,3-dibromo-2-methylpropanoate
• IUPAC Traditional name: ethyl 2,3-dibromo-2-methylpropanoate
• Synonyms: Ethyl 2,3-dibromoisobutyrate

Database IDs

• CAS Number: 71172-41-3
• MDL Number: MFCD00017878
• PubChem SID: 160974028
• PubChem CID: 246986

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4969027
• LogD (pH = 7.4): 2.4969027
• Log P: 2.4969027
• Molar Refractivity: 46.6835 cm^3
• Polarizability: 18.496603 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4

PROPERTIES

Safety Information

• Storage Warning: LACHRYMATOR, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%