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

• ChemBase ID: 37969
• Molecular Formular: C5H6ClNO
• Molecular Mass: 131.56024
• Monoisotopic Mass: 131.0137915
• SMILES: n1oc(cc1C)CCl
• Canonical SMILES: Cc1cc(on1)CCl
• InChI: InChI=1S/C5H6ClNO/c1-4-2-5(3-6)8-7-4/h2H,3H2,1H3
• InChIKey: ZWBJJNWJUXXFNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40340-41-8
• MDL Number: MFCD07687105
• PubChem SID: 161001276
• PubChem CID: 7131496

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9764002
• LogD (pH = 7.4): 0.97640455
• Log P: 0.9764046
• Molar Refractivity: 31.8359 cm^3
• Polarizability: 11.820081 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.952

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%