2-(2,4-dichlorophenoxymethyl)oxirane

• ChemBase ID: 234218
• Molecular Formular: C9H8Cl2O2
• Molecular Mass: 219.06462
• Monoisotopic Mass: 217.99013486
• SMILES: O1C(C1)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC1CO1
• InChI: InChI=1S/C9H8Cl2O2/c10-6-1-2-9(8(11)3-6)13-5-7-4-12-7/h1-3,7H,4-5H2
• InChIKey: NTMMJCXPHYKNSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxymethyl)oxirane
• IUPAC Traditional name: 2-(2,4-dichlorophenoxymethyl)oxirane
• Synonyms: 2-[(2,4-dichlorophenoxy)methyl]oxirane

Database IDs

• CAS Number: 2212-07-9
• MDL Number: MFCD06655032
• PubChem SID: 164290128
• PubChem CID: 219395

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: 20.325487 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.013

Product Information

• Purity: 95%