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

• ChemBase ID: 234383
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: O1C(C1)COCc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1COCC1CO1
• InChI: InChI=1S/C10H11ClO2/c11-10-4-2-1-3-8(10)5-12-6-9-7-13-9/h1-4,9H,5-7H2
• InChIKey: QIGRNFRVHVCFEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357341
• PubChem SID: 164290293
• PubChem CID: 4387168

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.294334
• LogD (pH = 7.4): 2.294334
• Log P: 2.294334
• Molar Refractivity: 51.1746 cm^3
• Polarizability: 20.228178 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.354

Product Information

• Purity: 95%