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

• ChemBase ID: 798873
• Molecular Formular: C6H8ClNO
• Molecular Mass: 145.58682
• Monoisotopic Mass: 145.02944156
• SMILES: o1c(nc(c1CCl)C)C
• Canonical SMILES: ClCc1oc(nc1C)C
• InChI: InChI=1S/C6H8ClNO/c1-4-6(3-7)9-5(2)8-4/h3H2,1-2H3
• InChIKey: JWBITJVPRLIJJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2,4-dimethyl-1,3-oxazole
• IUPAC Traditional name: 5-(chloromethyl)-2,4-dimethyl-1,3-oxazole
• Synonyms: 5-(chloromethyl)-2,4-dimethyloxazole

Database IDs

• CAS Number: 885061-06-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6768039
• LogD (pH = 7.4): 0.67681515
• Log P: 0.67681533
• Molar Refractivity: 35.544 cm^3
• Polarizability: 13.566141 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%