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

• ChemBase ID: 53871
• Molecular Formular: C5H6BrNO
• Molecular Mass: 176.01124
• Monoisotopic Mass: 174.96327582
• SMILES: c1(CBr)noc(c1)C
• Canonical SMILES: Cc1cc(no1)CBr
• InChI: InChI=1S/C5H6BrNO/c1-4-2-5(3-6)7-8-4/h2H,3H2,1H3
• InChIKey: ASGJFGPILHALRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 130628-75-0
• MDL Number: MFCD02677720
• PubChem SID: 162058634
• PubChem CID: 2776304

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3915602
• LogD (pH = 7.4): 1.3915617
• Log P: 1.3915617
• Molar Refractivity: 34.9779 cm^3
• Polarizability: 12.85558 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 44°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%