3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole

• ChemBase ID: 64803
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: C1(=NOC(C1)c1ccccc1)Br
• Canonical SMILES: BrC1=NOC(C1)c1ccccc1
• InChI: InChI=1S/C9H8BrNO/c10-9-6-8(12-11-9)7-4-2-1-3-5-7/h1-5,8H,6H2
• InChIKey: LNXKJBBQEFYTQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole
• IUPAC Traditional name: 3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole
• Synonyms: 3-Bromo-5-phenyl-4,5-dihydroisoxazole

Database IDs

• CAS Number: 86256-88-4
• MDL Number: MFCD11707003
• PubChem SID: 162030542
• PubChem CID: 13228169

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5700502
• LogD (pH = 7.4): 2.570059
• Log P: 2.570059
• Molar Refractivity: 49.8282 cm^3
• Polarizability: 19.287598 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 93+%