methyl (3E)-4-(2-bromophenyl)-2-oxobut-3-enoate

• ChemBase ID: 113059
• Molecular Formular: C11H9BrO3
• Molecular Mass: 269.09136
• Monoisotopic Mass: 267.97350615
• SMILES: C(=C\c1c(Br)cccc1)/C(=O)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)/C=C/c1ccccc1Br
• InChI: InChI=1S/C11H9BrO3/c1-15-11(14)10(13)7-6-8-4-2-3-5-9(8)12/h2-7H,1H3/b7-6+
• InChIKey: MHVHIECZNOYHON-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3E)-4-(2-bromophenyl)-2-oxobut-3-enoate
• IUPAC Traditional name: methyl (3E)-4-(2-bromophenyl)-2-oxobut-3-enoate
• Synonyms: methyl (3E)-4-(2-bromophenyl)-2-oxobut-3-enoate

Database IDs

• CAS Number: 956476-32-7
• PubChem SID: 162097685
• PubChem CID: 71299789

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.573286
• LogD (pH = 7.4): 3.573286
• Log P: 3.573286
• Molar Refractivity: 60.7978 cm^3
• Polarizability: 23.061033 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >95%