4-(chloromethyl)-2,5-dimethyl-1,3-oxazole

• ChemBase ID: 101146
• Molecular Formular: C6H8ClNO
• Molecular Mass: 145.58682
• Monoisotopic Mass: 145.02944156
• SMILES: n1c(c(oc1C)C)CCl
• Canonical SMILES: ClCc1nc(oc1C)C
• InChI: InChI=1S/C6H8ClNO/c1-4-6(3-7)8-5(2)9-4/h3H2,1-2H3
• InChIKey: VDYVFBKYKYWTRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2,5-dimethyl-1,3-oxazole
• IUPAC Traditional name: 4-(chloromethyl)-2,5-dimethyl-1,3-oxazole
• Synonyms: 4-(chloromethyl)-2,5-dimethyl-1,3-oxazole

Database IDs

• CAS Number: 777823-76-4
• MDL Number: MFCD03923825
• PubChem SID: 162087889
• PubChem CID: 7537479

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.90644276
• LogD (pH = 7.4): 0.9064768
• Log P: 0.9064772
• Molar Refractivity: 35.7025 cm^3
• Polarizability: 13.566596 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%