3-bromo-5-(chloromethyl)-1,2-oxazole

• ChemBase ID: 64109
• Molecular Formular: C4H3BrClNO
• Molecular Mass: 196.42972
• Monoisotopic Mass: 194.9086534
• SMILES: c1c(noc1CCl)Br
• Canonical SMILES: ClCc1cc(no1)Br
• InChI: InChI=1S/C4H3BrClNO/c5-4-1-3(2-6)8-7-4/h1H,2H2
• InChIKey: GQKKVODIBXQDQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(chloromethyl)-1,2-oxazole
• IUPAC Traditional name: 3-bromo-5-(chloromethyl)-1,2-oxazole
• Synonyms: 3-Bromo-5-(chloromethyl)isoxazole

Database IDs

• CAS Number: 124498-15-3
• MDL Number: MFCD06660137
• PubChem SID: 162029848
• PubChem CID: 2763203

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8193091
• LogD (pH = 7.4): 1.8193091
• Log P: 1.8193091
• Molar Refractivity: 35.7094 cm^3
• Polarizability: 13.26092 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%