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

• ChemBase ID: 814398
• Molecular Formular: C5H6ClNO
• Molecular Mass: 131.56024
• Monoisotopic Mass: 131.0137915
• SMILES: o1c(ncc1CCl)C
• Canonical SMILES: Cc1ncc(o1)CCl
• InChI: InChI=1S/C5H6ClNO/c1-4-7-3-5(2-6)8-4/h3H,2H2,1H3
• InChIKey: XTYVDNRUADRKQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-methyl-1,3-oxazole
• IUPAC Traditional name: 5-(chloromethyl)-2-methyl-1,3-oxazole
• Synonyms: 5-(chloromethyl)-2-methyloxazole

Database IDs

• CAS Number: 1196146-69-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.54543096
• LogD (pH = 7.4): 0.54544497
• Log P: 0.54544514
• Molar Refractivity: 30.9525 cm^3
• Polarizability: 11.819345 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%