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

• ChemBase ID: 37972
• Molecular Formular: C6H8ClNO
• Molecular Mass: 145.58682
• Monoisotopic Mass: 145.02944156
• SMILES: n1oc(cc1CC)CCl
• Canonical SMILES: CCc1noc(c1)CCl
• InChI: InChI=1S/C6H8ClNO/c1-2-5-3-6(4-7)9-8-5/h3H,2,4H2,1H3
• InChIKey: XIKYUFRCSIWOSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-ethyl-1,2-oxazole
• IUPAC Traditional name: 5-(chloromethyl)-3-ethyl-1,2-oxazole
• Synonyms: 5-(Chloromethyl)-3-ethylisoxazole

Database IDs

• CAS Number: 64988-69-8
• MDL Number: MFCD09859326
• PubChem SID: 161001279
• PubChem CID: 12364600

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6769372
• LogD (pH = 7.4): 1.6769404
• Log P: 1.6769404
• Molar Refractivity: 36.4628 cm^3
• Polarizability: 13.637852 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false