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

• ChemBase ID: 146778
• Molecular Formular: C14H12O
• Molecular Mass: 196.24448
• Monoisotopic Mass: 196.088815
• SMILES: c1ccc(cc1)[C@@H]1[C@H](O1)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-/m1/s1
• InChIKey: ARCJQKUWGAZPFX-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2,3-diphenyloxirane
• IUPAC Traditional name: R-trans-stilbene oxide
• Synonyms: trans-1,2-Diphenyloxirane; trans-Stilbene oxide; 反式-1,2-二苯基环氧乙烷; 反式-1,2-二苯乙烯氧化物

Database IDs

• CAS Number: 1439-07-2
• EC Number: 215-877-7
• MDL Number: MFCD00064311
• Beilstein Number: 82740
• PubChem SID: 24899623; 162240970
• PubChem CID: 185583

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: 65-67 °C(lit.); 66-69 °C

Safety Information

• RTECS: DT4391500
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C14H12O

DETAILS

Sigma Aldrich - S4921

Packaging
1, 5, 25 g in glass bottle