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

• ChemBase ID: 306658
• Molecular Formular: C6H10BrNO
• Molecular Mass: 192.0537
• Monoisotopic Mass: 190.99457595
• SMILES: N1=C(CC(O1)CBr)CC
• Canonical SMILES: BrCC1ON=C(C1)CC
• InChI: InChI=1S/C6H10BrNO/c1-2-5-3-6(4-7)9-8-5/h6H,2-4H2,1H3
• InChIKey: AVZKDSYPBXYOLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 938458-87-8
• MDL Number: MFCD09055206

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0376735
• LogD (pH = 7.4): 2.042291
• Log P: 2.04235
• Molar Refractivity: 39.263 cm^3
• Polarizability: 15.310198 Å^3
• Polar Surface Area: 21.59 Å^2