4-(2-bromoethyl)-3,5-dimethyl-1,2-oxazole

• ChemBase ID: 45341
• Molecular Formular: C7H10BrNO
• Molecular Mass: 204.0644
• Monoisotopic Mass: 202.99457595
• SMILES: n1oc(c(c1C)CCBr)C
• Canonical SMILES: BrCCc1c(C)noc1C
• InChI: InChI=1S/C7H10BrNO/c1-5-7(3-4-8)6(2)10-9-5/h3-4H2,1-2H3
• InChIKey: JWPUEMZGYPSUBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoethyl)-3,5-dimethyl-1,2-oxazole
• IUPAC Traditional name: 4-(2-bromoethyl)-3,5-dimethyl-1,2-oxazole
• Synonyms: 4-(2-Bromoethyl)-3,5-dimethylisoxazole

Database IDs

• CAS Number: 83467-35-0
• MDL Number: MFCD00459758
• PubChem SID: 162050104
• PubChem CID: 4057070

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7300472
• LogD (pH = 7.4): 1.7301203
• Log P: 1.7301213
• Molar Refractivity: 44.8466 cm^3
• Polarizability: 16.29023 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false