5-(bromomethyl)-3-phenyl-4,5-dihydro-1,2-oxazole

• ChemBase ID: 306657
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: N1=C(CC(O1)CBr)c1ccccc1
• Canonical SMILES: BrCC1ON=C(C1)c1ccccc1
• InChI: InChI=1S/C10H10BrNO/c11-7-9-6-10(12-13-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2
• InChIKey: SQNMRBIAISMFMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
• IUPAC Traditional name: 5-(bromomethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
• Synonyms: 5-(bromomethyl)-3-phenyl-4,5-dihydroisoxazole

Database IDs

• CAS Number: 68843-61-8
• MDL Number: MFCD09055205

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7595139
• LogD (pH = 7.4): 2.76634
• Log P: 2.7664278
• Molar Refractivity: 54.9021 cm^3
• Polarizability: 21.067345 Å^3
• Polar Surface Area: 21.59 Å^2