2-(2,6-dichlorophenoxymethyl)oxirane

• ChemBase ID: 234775
• Molecular Formular: C9H8Cl2O2
• Molecular Mass: 219.06462
• Monoisotopic Mass: 217.99013486
• SMILES: O1C(C1)COc1c(Cl)cccc1Cl
• Canonical SMILES: Clc1cccc(c1OCC1OC1)Cl
• InChI: InChI=1S/C9H8Cl2O2/c10-7-2-1-3-8(11)9(7)13-5-6-4-12-6/h1-3,6H,4-5H2
• InChIKey: VOYMDUMUZXIMNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dichlorophenoxymethyl)oxirane
• IUPAC Traditional name: 2-(2,6-dichlorophenoxymethyl)oxirane
• Synonyms: 2-[(2,6-dichlorophenoxy)methyl]oxirane

Database IDs

• CAS Number: 3556-00-1
• MDL Number: MFCD01935152
• PubChem SID: 164290685
• PubChem CID: 3706916

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: 20.350277 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.783

Product Information

• Purity: 95%