2-{[(4-chlorophenyl)methoxy]methyl}oxirane

• ChemBase ID: 234384
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: O1C(C1)COCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)COCC1OC1
• InChI: InChI=1S/C10H11ClO2/c11-9-3-1-8(2-4-9)5-12-6-10-7-13-10/h1-4,10H,5-7H2
• InChIKey: ZDNBCVOWXDVDPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-chlorophenyl)methoxy]methyl}oxirane
• IUPAC Traditional name: 2-{[(4-chlorophenyl)methoxy]methyl}oxirane
• Synonyms: 2-{[(4-chlorobenzyl)oxy]methyl}oxirane

Database IDs

• MDL Number: MFCD06357333
• PubChem SID: 164290294
• PubChem CID: 3474424

CALCULATED PROPERTIES

• 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: 20.222277 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.354

Product Information

• Purity: 95%