5-(bromomethyl)-1,2-oxazole

• ChemBase ID: 271289
• Molecular Formular: C4H4BrNO
• Molecular Mass: 161.98466
• Monoisotopic Mass: 160.94762575
• SMILES: n1oc(cc1)CBr
• Canonical SMILES: BrCc1ccno1
• InChI: InChI=1S/C4H4BrNO/c5-3-4-1-2-6-7-4/h1-2H,3H2
• InChIKey: DKBISLDZVNXIFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-1,2-oxazole
• IUPAC Traditional name: 5-(bromomethyl)-1,2-oxazole
• Synonyms: 5-(bromomethyl)-1,2-oxazole; 5-bromomethylisoxazole; 5-(bromomethyl)isoxazole

Database IDs

• CAS Number: 69735-35-9
• MDL Number: MFCD08669517
• PubChem SID: 164327199
• PubChem CID: 10034903

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.0305294
• LogD (pH = 7.4): 1.0305297
• Log P: 1.0305297
• Molar Refractivity: 30.2279 cm^3
• Polarizability: 11.150951 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.903

Product Information

• Purity: 95%; 96%; 97%; 98%