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

• ChemBase ID: 77749
• Molecular Formular: C5H6BrNO
• Molecular Mass: 176.01124
• Monoisotopic Mass: 174.96327582
• SMILES: n1c(cc(o1)CBr)C
• Canonical SMILES: Cc1cc(on1)CBr
• InChI: InChI=1S/C5H6BrNO/c1-4-2-5(3-6)8-7-4/h2H,3H2,1H3
• InChIKey: DMUJLHLWCUMHRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-3-methyl-1,2-oxazole
• IUPAC Traditional name: 5-(bromomethyl)-3-methyl-1,2-oxazole
• Synonyms: 5-(Bromomethyl)-3-methyl-1,2-oxazole; 5-(Bromomethyl)-3-methylisoxazole 95%; 5-(bromomethyl)-3-methylisoxazole

Database IDs

• CAS Number: 36958-61-9
• MDL Number: MFCD09879901
• PubChem SID: 162042618
• PubChem CID: 10607354

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1618952
• LogD (pH = 7.4): 1.1618998
• Log P: 1.1618998
• Molar Refractivity: 34.8194 cm^3
• Polarizability: 12.853812 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.605

Safety Information

• Storage Warning: Corrosive/Light Sensitive

Product Information

• Purity: 95%; 95+%; 97%