methyl 2-bromo-3-methylbut-2-enoate

• ChemBase ID: 64465
• Molecular Formular: C6H9BrO2
• Molecular Mass: 193.03846
• Monoisotopic Mass: 191.97859153
• SMILES: C(=O)(C(=C(C)C)Br)OC
• Canonical SMILES: COC(=O)C(=C(C)C)Br
• InChI: InChI=1S/C6H9BrO2/c1-4(2)5(7)6(8)9-3/h1-3H3
• InChIKey: GRFXWQHNWFFNKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-3-methylbut-2-enoate
• IUPAC Traditional name: methyl 2-bromo-3-methylbut-2-enoate
• Synonyms: Methyl 2-Bromo-3,3-dimethylacrylate; 2-Bromo-3-methyl-2-butenoic Acid Methyl Ester; 2-Bromo-3-methylbutenoic acid methyl ester

Database IDs

• CAS Number: 51263-40-2
• MDL Number: MFCD14702516
• PubChem SID: 162030204
• PubChem CID: 641210

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0958312
• LogD (pH = 7.4): 2.0958312
• Log P: 2.0958312
• Molar Refractivity: 39.6253 cm^3
• Polarizability: 15.18378 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Hexanes; Methanol
• Apperance: Orange Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 94%