4-(bromomethyl)-1,2-oxazole

• ChemBase ID: 261279
• Molecular Formular: C4H4BrNO
• Molecular Mass: 161.98466
• Monoisotopic Mass: 160.94762575
• SMILES: c1(conc1)CBr
• Canonical SMILES: BrCc1conc1
• InChI: InChI=1S/C4H4BrNO/c5-1-4-2-6-7-3-4/h2-3H,1H2
• InChIKey: BTMCLIBWYKFYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1,2-oxazole
• IUPAC Traditional name: 4-(bromomethyl)-1,2-oxazole
• Synonyms: 4-(bromomethyl)-1,2-oxazole

Database IDs

• MDL Number: MFCD08234679
• PubChem SID: 164317189
• PubChem CID: 12018275

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1105282
• LogD (pH = 7.4): 1.1105286
• Log P: 1.1105286
• Molar Refractivity: 30.3504 cm^3
• Polarizability: 11.149462 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.903

Product Information

• Purity: 95%