ethyl (2E)-4-bromo-3-methylbut-2-enoate

• ChemBase ID: 168440
• Molecular Formular: C7H11BrO2
• Molecular Mass: 207.06504
• Monoisotopic Mass: 205.99424159
• SMILES: C(/C(=C/C(=O)OCC)/C)Br
• Canonical SMILES: CCOC(=O)/C=C(/CBr)\C
• InChI: InChI=1S/C7H11BrO2/c1-3-10-7(9)4-6(2)5-8/h4H,3,5H2,1-2H3/b6-4+
• InChIKey: JIPWHZOYUGYXFA-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-4-bromo-3-methylbut-2-enoate
• IUPAC Traditional name: ethyl (2E)-4-bromo-3-methylbut-2-enoate
• Synonyms: trans-4-Bromo-3-methyl-but-2-enoic Acid Ethyl Ester; (E)-Ethyl 4-Bromo-3-methyl-2-butenoate

Database IDs

• CAS Number: 51318-62-8
• PubChem SID: 162262572
• PubChem CID: 11095793

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.158295
• LogD (pH = 7.4): 2.158295
• Log P: 2.158295
• Molar Refractivity: 44.5738 cm^3
• Polarizability: 16.960526 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Hexane
• Apperance: Colorless Oil
• Boiling Point: 52-57°C/0.7Torr

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere