2-(4-ethoxyphenoxymethyl)oxirane

• ChemBase ID: 234768
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: O1C(C1)COc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)OCC1OC1
• InChI: InChI=1S/C11H14O3/c1-2-12-9-3-5-10(6-4-9)13-7-11-8-14-11/h3-6,11H,2,7-8H2,1H3
• InChIKey: RXBYVUJCNJKSEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenoxymethyl)oxirane
• IUPAC Traditional name: 2-(4-ethoxyphenoxymethyl)oxirane
• Synonyms: 2-[(4-ethoxyphenoxy)methyl]oxirane

Database IDs

• CAS Number: 18110-26-4
• MDL Number: MFCD06655042
• PubChem SID: 164290678
• PubChem CID: 3744051

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8559779
• LogD (pH = 7.4): 1.8559779
• Log P: 1.8559779
• Molar Refractivity: 52.4777 cm^3
• Polarizability: 20.853016 Å^3
• Polar Surface Area: 30.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 2.246

Product Information

• Purity: 95%