2-(3-bromophenoxymethyl)oxirane

• ChemBase ID: 234766
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: O1C(C1)COc1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)OCC1CO1
• InChI: InChI=1S/C9H9BrO2/c10-7-2-1-3-8(4-7)11-5-9-6-12-9/h1-4,9H,5-6H2
• InChIKey: MJDGHPATEBXUTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenoxymethyl)oxirane
• IUPAC Traditional name: 2-(3-bromophenoxymethyl)oxirane
• Synonyms: 2-[(3-bromophenoxy)methyl]oxirane

Database IDs

• MDL Number: MFCD06655041
• PubChem SID: 164290676
• PubChem CID: 3865342

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: 19.343212 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 2.631

Product Information

• Purity: 95%