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

• ChemBase ID: 80712
• Molecular Formular: C11H10BrNO
• Molecular Mass: 252.1072
• Monoisotopic Mass: 250.99457595
• SMILES: o1c(c(c(n1)C)CBr)c1ccccc1
• Canonical SMILES: BrCc1c(C)noc1c1ccccc1
• InChI: InChI=1S/C11H10BrNO/c1-8-10(7-12)11(14-13-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: KCGVZUOBUPWFJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 113841-59-1
• MDL Number: MFCD03086124
• PubChem SID: 162067832
• PubChem CID: 2776518

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8091056
• LogD (pH = 7.4): 2.809125
• Log P: 2.8091252
• Molar Refractivity: 59.9556 cm^3
• Polarizability: 23.47572 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-73°C

Safety Information

• Storage Warning: Corrosive/Store under Argon

Product Information

• Purity: 95%; 98%