2-(4-bromophenoxymethyl)oxirane

• ChemBase ID: 234764
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: O1C(C1)COc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)OCC1OC1
• InChI: InChI=1S/C9H9BrO2/c10-7-1-3-8(4-2-7)11-5-9-6-12-9/h1-4,9H,5-6H2
• InChIKey: YKUYKENINQNULY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenoxymethyl)oxirane; 2-[(4-bromophenoxy)methyl]oxirane
• IUPAC Traditional name: 2-(4-bromophenoxymethyl)oxirane
• Synonyms: 2-[(4-bromophenoxy)methyl]oxirane; 2-((4-bromophenoxy)methyl)oxirane

Database IDs

• CAS Number: 2212-06-8; 129098-55-1
• MDL Number: MFCD00022341
• PubChem SID: 164290674
• PubChem CID: 102766

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4255939
• LogD (pH = 7.4): 2.4255939
• Log P: 2.4255939
• Molar Refractivity: 48.8887 cm^3
• Polarizability: 19.342903 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.631

Product Information

• Purity: 95%; 98%