2-(2-bromo-4-chlorophenoxymethyl)oxirane

• ChemBase ID: 263382
• Molecular Formular: C9H8BrClO2
• Molecular Mass: 263.51562
• Monoisotopic Mass: 261.93961918
• SMILES: O1C(C1)COc1c(cc(cc1)Cl)Br
• Canonical SMILES: Clc1ccc(c(c1)Br)OCC1CO1
• InChI: InChI=1S/C9H8BrClO2/c10-8-3-6(11)1-2-9(8)13-5-7-4-12-7/h1-3,7H,4-5H2
• InChIKey: UYDDEAYCMGCKPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4-chlorophenoxymethyl)oxirane
• IUPAC Traditional name: 2-(2-bromo-4-chlorophenoxymethyl)oxirane
• Synonyms: 2-(2-bromo-4-chlorophenoxymethyl)oxirane

Database IDs

• MDL Number: MFCD09737731
• PubChem SID: 164319292
• PubChem CID: 12440350

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0296385
• LogD (pH = 7.4): 3.0296385
• Log P: 3.0296385
• Molar Refractivity: 53.6935 cm^3
• Polarizability: 21.321072 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.163

Product Information

• Purity: 95%