2-[3,5-bis(benzyloxy)phenyl]oxirane

• ChemBase ID: 162399
• Molecular Formular: C22H20O3
• Molecular Mass: 332.3924
• Monoisotopic Mass: 332.1412445
• SMILES: c1(cc(cc(c1)OCc1ccccc1)OCc1ccccc1)C1OC1
• Canonical SMILES: c1ccc(cc1)COc1cc(OCc2ccccc2)cc(c1)C1CO1
• InChI: InChI=1S/C22H20O3/c1-3-7-17(8-4-1)14-23-20-11-19(22-16-25-22)12-21(13-20)24-15-18-9-5-2-6-10-18/h1-13,22H,14-16H2
• InChIKey: IXYYQIMVOHFSDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-bis(benzyloxy)phenyl]oxirane
• IUPAC Traditional name: 2-[3,5-bis(benzyloxy)phenyl]oxirane
• Synonyms: [3,5-Bis(benzyloxy)phenyl]oxirane; 3,5-Dibenzyloxyphenyloxirane; [3,5-Bis(phenylmethoxy)phenyl]oxirane

Database IDs

• CAS Number: 50841-47-9
• PubChem SID: 162256534
• PubChem CID: 12556361

CALCULATED PROPERTIES

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.870868
• LogD (pH = 7.4): 4.870868
• Log P: 4.870868
• Molar Refractivity: 97.4779 cm^3
• Polarizability: 38.203644 Å^3
• Polar Surface Area: 30.99 Å^2

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Syrup

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B521400

An intermediate for the preparation of Terbutaline.