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

• ChemBase ID: 244018
• Molecular Formular: C5H6ClNO
• Molecular Mass: 131.56024
• Monoisotopic Mass: 131.0137915
• SMILES: c1(ncoc1C)CCl
• Canonical SMILES: Cc1ocnc1CCl
• InChI: InChI=1S/C5H6ClNO/c1-4-5(2-6)7-3-8-4/h3H,2H2,1H3
• InChIKey: AIDJHZCWQZOCHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16989275
• PubChem SID: 164299928
• PubChem CID: 18982975

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7834064
• LogD (pH = 7.4): 0.7834124
• Log P: 0.7834125
• Molar Refractivity: 31.2618 cm^3
• Polarizability: 11.819928 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.602

Product Information

• Purity: 95%