2-(3,4-dichlorophenoxymethyl)oxirane

• ChemBase ID: 74048
• Molecular Formular: C9H8Cl2O2
• Molecular Mass: 219.06462
• Monoisotopic Mass: 217.99013486
• SMILES: O(c1cc(c(cc1)Cl)Cl)CC1CO1
• Canonical SMILES: Clc1ccc(cc1Cl)OCC1CO1
• InChI: InChI=1S/C9H8Cl2O2/c10-8-2-1-6(3-9(8)11)12-4-7-5-13-7/h1-3,7H,4-5H2
• InChIKey: NRLJEEOYPXGFOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenoxymethyl)oxirane
• IUPAC Traditional name: 2-(3,4-dichlorophenoxymethyl)oxirane
• Synonyms: 2,3-Epoxypropyl 3,4-dichlorophenyl ether

Database IDs

• MDL Number: MFCD00831502
• PubChem SID: 162038967
• PubChem CID: 137501

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8649306
• LogD (pH = 7.4): 2.8649306
• Log P: 2.8649306
• Molar Refractivity: 50.8755 cm^3
• Polarizability: 20.33565 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 170°C/8mm

Safety Information

• Storage Warning: Irritant