4-(bromomethyl)-2-chloro-1,3-oxazole

• ChemBase ID: 806384
• Molecular Formular: C4H3BrClNO
• Molecular Mass: 196.42972
• Monoisotopic Mass: 194.9086534
• SMILES: o1c(nc(c1)CBr)Cl
• Canonical SMILES: Clc1nc(co1)CBr
• InChI: InChI=1S/C4H3BrClNO/c5-1-3-2-8-4(6)7-3/h2H,1H2
• InChIKey: LSGZUOHCHISPLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-2-chloro-1,3-oxazole
• IUPAC Traditional name: 4-(bromomethyl)-2-chloro-1,3-oxazole
• Synonyms: 4-(BROMOMETHYL)-2-CHLOROOXAZOLE

Database IDs

• CAS Number: 706789-08-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6833608
• LogD (pH = 7.4): 1.6833608
• Log P: 1.6833608
• Molar Refractivity: 34.1215 cm^3
• Polarizability: 13.289881 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%