2-oxo-2-phenylethyl (2E)-4-bromobut-2-enoate

• ChemBase ID: 302363
• Molecular Formular: C12H11BrO3
• Molecular Mass: 283.11794
• Monoisotopic Mass: 281.98915621
• SMILES: c1ccc(cc1)C(=O)COC(=O)/C=C/CBr
• Canonical SMILES: BrC/C=C/C(=O)OCC(=O)c1ccccc1
• InChI: InChI=1S/C12H11BrO3/c13-8-4-7-12(15)16-9-11(14)10-5-2-1-3-6-10/h1-7H,8-9H2/b7-4+
• InChIKey: JARTYZWEUJDLPS-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-phenylethyl (2E)-4-bromobut-2-enoate
• IUPAC Traditional name: 2-oxo-2-phenylethyl (2E)-4-bromobut-2-enoate
• Synonyms: 4-Bromocrotonic acid phenacyl ester; Phenacyl 4-bromocrotonate; 4-Bromocrotonic acid benzoylmethyl ester; 4-溴巴豆酸苯甲酰酯

Database IDs

• CAS Number: 154561-38-3
• MDL Number: MFCD00236054

CALCULATED PROPERTIES

• Acid pKa: 13.717059
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.790348
• LogD (pH = 7.4): 2.7903478
• Log P: 2.790348
• Molar Refractivity: 65.4449 cm^3
• Polarizability: 24.697012 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-91°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3335
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%