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

• ChemBase ID: 80469
• Molecular Formular: C11H10BrNO
• Molecular Mass: 252.1072
• Monoisotopic Mass: 250.99457595
• SMILES: n1c(c2ccccc2)c(c(o1)C)CBr
• Canonical SMILES: BrCc1c(C)onc1c1ccccc1
• InChI: InChI=1S/C11H10BrNO/c1-8-10(7-12)11(13-14-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: UICMWXWMCOJBIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 180597-83-5
• MDL Number: MFCD02677680
• PubChem SID: 162067589
• PubChem CID: 2776147

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3431613
• LogD (pH = 7.4): 3.3431656
• Log P: 3.3431656
• Molar Refractivity: 60.2643 cm^3
• Polarizability: 23.474712 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%