3-bromo-1,2-oxazole

• ChemBase ID: 89154
• Molecular Formular: C3H2BrNO
• Molecular Mass: 147.95808
• Monoisotopic Mass: 146.93197569
• SMILES: o1nc(cc1)Br
• Canonical SMILES: Brc1ccon1
• InChI: InChI=1S/C3H2BrNO/c4-3-1-2-6-5-3/h1-2H
• InChIKey: GQMPHUXGZCDVGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1,2-oxazole
• IUPAC Traditional name: 3-bromo-1,2-oxazole
• Synonyms: 3-Bromo-1,2-oxazole; 3-Bromoisoxazole

Database IDs

• CAS Number: 111454-71-8
• MDL Number: MFCD07778379
• PubChem SID: 162076038
• PubChem CID: 13933891

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3120658
• LogD (pH = 7.4): 1.3120658
• Log P: 1.3120658
• Molar Refractivity: 25.965 cm^3
• Polarizability: 9.53148 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 182-183°C
• Flash Point: 60°C
• Density: 1.812

Safety Information

• Storage Warning: Flammable/Harmful/Light Sensitive

Product Information

• Purity: 98%