2-benzoyl-3-phenyloxirane

• ChemBase ID: 85488
• Molecular Formular: C15H12O2
• Molecular Mass: 224.25458
• Monoisotopic Mass: 224.08372962
• SMILES: O1C(C1c1ccccc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(C1OC1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H12O2/c16-13(11-7-3-1-4-8-11)15-14(17-15)12-9-5-2-6-10-12/h1-10,14-15H
• InChIKey: UQGMJZQVDNZRKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-3-phenyloxirane
• IUPAC Traditional name: 2-benzoyl-3-phenyloxirane
• Synonyms: phenyl(3-phenyloxiran-2-yl)methanone; 2-(Benyzlidene)acetophenone epoxide; 2-Benzoyl-3-phenyloxirane; Chalcone alpha,beta-epoxide; 查耳酮α, β环氧化物

Database IDs

• CAS Number: 5411-12-1
• EC Number: 226-487-1
• MDL Number: MFCD00022336
• Beilstein Number: 164553
• PubChem SID: 162072604
• PubChem CID: 92219

CALCULATED PROPERTIES

• Acid pKa: 15.8294325
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1814432
• LogD (pH = 7.4): 3.1814432
• Log P: 3.1814432
• Molar Refractivity: 64.9733 cm^3
• Polarizability: 25.46473 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• 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: 98%