(2R,3S)-2,3-diphenyloxirane

• ChemBase ID: 92662
• Molecular Formular: C14H12O
• Molecular Mass: 196.24448
• Monoisotopic Mass: 196.088815
• SMILES: O1[C@@H]([C@@H]1c1ccccc1)c1ccccc1
• Canonical SMILES: O1[C@H]([C@H]1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14+
• InChIKey: ARCJQKUWGAZPFX-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2,3-diphenyloxirane
• IUPAC Traditional name: cis-stilbene oxide
• Synonyms: trans-Stilbene oxide; trans-1,2-Diphenyloxirane; trans-1,2-Diphenylethylene oxide 98%; cis-2,3-Diphenyloxirane; cis-Stilbene oxide; 顺式-2,3-二苯基环氧乙烷; 顺均二苯代乙烯氧化物

Database IDs

• CAS Number: 1439-07-2; 1689-71-0
• MDL Number: MFCD00064311; MFCD00005122
• Beilstein Number: 82737
• PubChem SID: 24858667; 162079360
• PubChem CID: 98511

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5215049
• LogD (pH = 7.4): 3.5215049
• Log P: 3.5215049
• Molar Refractivity: 59.6091 cm^3
• Polarizability: 23.605146 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-40 °C(lit.); 65-70°C
• Flash Point: 109 °C; 228.2 °F

Safety Information

• Storage Warning: Harmful/Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H12O

DETAILS

Sigma Aldrich - 308323

Packaging
1, 5 g in glass bottle