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

• ChemBase ID: 253749
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: C1(=NCC(O1)CBr)c1ccccc1
• Canonical SMILES: BrCC1CN=C(O1)c1ccccc1
• InChI: InChI=1S/C10H10BrNO/c11-6-9-7-12-10(13-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2
• InChIKey: GVPJXTUWFCKWEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99057-83-7
• MDL Number: MFCD09388781
• PubChem SID: 164309659
• PubChem CID: 353792

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7145994
• LogD (pH = 7.4): 2.7181752
• Log P: 2.718221
• Molar Refractivity: 55.334 cm^3
• Polarizability: 21.062973 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.315

Product Information

• Purity: 95%