2-{[(2-methoxyphenyl)methoxy]methyl}oxirane

• ChemBase ID: 234389
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: O1C(C1)COCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1COCC1CO1
• InChI: InChI=1S/C11H14O3/c1-12-11-5-3-2-4-9(11)6-13-7-10-8-14-10/h2-5,10H,6-8H2,1H3
• InChIKey: FADQCEBBTITJBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-methoxyphenyl)methoxy]methyl}oxirane
• IUPAC Traditional name: 2-{[(2-methoxyphenyl)methoxy]methyl}oxirane
• Synonyms: 2-{[(2-methoxybenzyl)oxy]methyl}oxirane

Database IDs

• CAS Number: 80909-99-5
• MDL Number: MFCD06357343
• PubChem SID: 164290299
• PubChem CID: 4339589

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5326179
• LogD (pH = 7.4): 1.5326179
• Log P: 1.5326179
• Molar Refractivity: 52.833 cm^3
• Polarizability: 20.86447 Å^3
• Polar Surface Area: 30.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.56

Product Information

• Purity: 95%