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

• ChemBase ID: 80566
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: n1coc(c1CBr)c1ccccc1
• Canonical SMILES: BrCc1ncoc1c1ccccc1
• InChI: InChI=1S/C10H8BrNO/c11-6-9-10(13-7-12-9)8-4-2-1-3-5-8/h1-5,7H,6H2
• InChIKey: WHYSMAZUGYWNJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-5-phenyl-1,3-oxazole
• IUPAC Traditional name: 4-(bromomethyl)-5-phenyl-1,3-oxazole
• Synonyms: [4-(Bromomethyl)-1,3-oxazol-5-yl]benzene; 4-(Bromomethyl)-5-phenyl-1,3-oxazole 95%; 4-(bromomethyl)-5-phenyl-1,3-oxazole

Database IDs

• CAS Number: 368869-94-7
• MDL Number: MFCD03407316
• PubChem SID: 162067686
• PubChem CID: 2776301

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.336571
• LogD (pH = 7.4): 2.336573
• Log P: 2.336573
• Molar Refractivity: 54.1093 cm^3
• Polarizability: 21.72325 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-52°C

Safety Information

• Storage Warning: Corrosive/Light Sensitive/Store under Argon

Product Information

• Purity: 97%; 98%