2-(3-bromophenyl)oxirane

• ChemBase ID: 254993
• Molecular Formular: C8H7BrO
• Molecular Mass: 199.04458
• Monoisotopic Mass: 197.96802684
• SMILES: O1C(C1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)C1CO1
• InChI: InChI=1S/C8H7BrO/c9-7-3-1-2-6(4-7)8-5-10-8/h1-4,8H,5H2
• InChIKey: YUPLJNGZNHMXGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)oxirane
• IUPAC Traditional name: 2-(3-bromophenyl)oxirane
• Synonyms: 2-(3-bromophenyl)oxirane

Database IDs

• CAS Number: 28022-44-8
• MDL Number: MFCD01656786
• PubChem SID: 164310903
• PubChem CID: 147193

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5060172
• LogD (pH = 7.4): 2.5060172
• Log P: 2.5060172
• Molar Refractivity: 42.9491 cm^3
• Polarizability: 16.77464 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.149

Product Information

• Purity: 95%