2-(chloromethyl)-4-methyl-1,3-oxazole

• ChemBase ID: 814396
• Molecular Formular: C5H6ClNO
• Molecular Mass: 131.56024
• Monoisotopic Mass: 131.0137915
• SMILES: o1c(nc(c1)C)CCl
• Canonical SMILES: Cc1coc(n1)CCl
• InChI: InChI=1S/C5H6ClNO/c1-4-3-8-5(2-6)7-4/h3H,2H2,1H3
• InChIKey: NZAXBBLHJYXFEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-methyl-1,3-oxazole
• IUPAC Traditional name: 2-(chloromethyl)-4-methyl-1,3-oxazole
• Synonyms: 2-(chloromethyl)-4-methyloxazole

Database IDs

• CAS Number: 1196157-12-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.70691514
• LogD (pH = 7.4): 0.7069159
• Log P: 0.7069159
• Molar Refractivity: 30.5528 cm^3
• Polarizability: 11.820085 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%