(2S,3R)-2-benzoyl-3-phenyloxirane

• ChemBase ID: 137990
• Molecular Formular: C15H12O2
• Molecular Mass: 224.25458
• Monoisotopic Mass: 224.08372962
• SMILES: c1ccc(cc1)[C@@H]1[C@H](O1)C(=O)c1ccccc1
• Canonical SMILES: O=C([C@H]1O[C@@H]1c1ccccc1)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/t14-,15-/m1/s1
• InChIKey: UQGMJZQVDNZRKT-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-benzoyl-3-phenyloxirane
• IUPAC Traditional name: (2S,3R)-2-benzoyl-3-phenyloxirane
• Synonyms: trans-2-Benzoyl-3-phenyloxirane; trans-Benzalacetophenone oxide; trans-1,3-Diphenyl-2,3-epoxypropan-1-one; 反式-2-苯甲酰基-3-苯基环氧乙烷; 反式-亚苄基乙酰苯氧化物; 反式-1,3-二苯基-2,3-环氧丙-1-酮

Database IDs

• CAS Number: 7570-86-7
• MDL Number: MFCD00066320
• Beilstein Number: 84132
• PubChem SID: 24866904; 162232249
• PubChem CID: 728561

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: 86-89 °C(lit.)

Safety Information

• RTECS: UH1589300
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%; 95%
• Empirical Formula (Hill Notation): C15H12O2