2-(2-bromo-4-chloro-6-methylphenoxymethyl)oxirane

• ChemBase ID: 78629
• Molecular Formular: C10H10BrClO2
• Molecular Mass: 277.5422
• Monoisotopic Mass: 275.95526924
• SMILES: O1C(C1)COc1c(cc(cc1C)Cl)Br
• Canonical SMILES: Clc1cc(C)c(c(c1)Br)OCC1OC1
• InChI: InChI=1S/C10H10BrClO2/c1-6-2-7(12)3-9(11)10(6)14-5-8-4-13-8/h2-3,8H,4-5H2,1H3
• InChIKey: GCOWELVTGROOIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4-chloro-6-methylphenoxymethyl)oxirane
• IUPAC Traditional name: 2-(2-bromo-4-chloro-6-methylphenoxymethyl)oxirane
• Synonyms: 2-[(2-Bromo-4-chloro-6-methylphenoxy)methyl]oxirane

Database IDs

• MDL Number: MFCD01313718
• PubChem SID: 162043392
• PubChem CID: 2774068

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5430598
• LogD (pH = 7.4): 3.5430598
• Log P: 3.5430598
• Molar Refractivity: 58.7347 cm^3
• Polarizability: 23.056715 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72°C

Safety Information

• Storage Warning: Irritant