2-{[2-(4-chlorophenoxy)ethoxy]methyl}oxirane

• ChemBase ID: 236098
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: O1C(C1)COCCOc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)OCCOCC1OC1
• InChI: InChI=1S/C11H13ClO3/c12-9-1-3-10(4-2-9)14-6-5-13-7-11-8-15-11/h1-4,11H,5-8H2
• InChIKey: OJQIRZPGAUHQII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-chlorophenoxy)ethoxy]methyl}oxirane
• IUPAC Traditional name: 2-{[2-(4-chlorophenoxy)ethoxy]methyl}oxirane
• Synonyms: 2-{[2-(4-chlorophenoxy)ethoxy]methyl}oxirane

Database IDs

• MDL Number: MFCD04426769
• PubChem SID: 164292008
• PubChem CID: 2770897

CALCULATED PROPERTIES

• Polarizability: 22.764925 Å^3
• Polar Surface Area: 30.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2139103
• LogD (pH = 7.4): 2.2139103
• Log P: 2.2139103
• Molar Refractivity: 57.1142 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.509

Product Information

• Purity: 95%