4-(bromomethyl)-1,3-oxazole

• ChemBase ID: 90278
• Molecular Formular: C4H4BrNO
• Molecular Mass: 161.98466
• Monoisotopic Mass: 160.94762575
• SMILES: n1cocc1CBr
• Canonical SMILES: BrCc1cocn1
• InChI: InChI=1S/C4H4BrNO/c5-1-4-2-7-3-6-4/h2-3H,1H2
• InChIKey: QUAHYLYAIBFWNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1,3-oxazole
• IUPAC Traditional name: 4-(bromomethyl)-1,3-oxazole
• Synonyms: 4-(Bromomethyl)-1,3-oxazole

Database IDs

• PubChem SID: 162104737
• PubChem CID: 44119601

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7693452
• LogD (pH = 7.4): 0.7693464
• Log P: 0.7693464
• Molar Refractivity: 29.0956 cm^3
• Polarizability: 11.14708 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant