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

• ChemBase ID: 261617
• Molecular Formular: C6H8ClNO
• Molecular Mass: 145.58682
• Monoisotopic Mass: 145.02944156
• SMILES: n1c(c(oc1CCl)C)C
• Canonical SMILES: ClCc1oc(c(n1)C)C
• InChI: InChI=1S/C6H8ClNO/c1-4-5(2)9-6(3-7)8-4/h3H2,1-2H3
• InChIKey: GSPWHVKFXFSWBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912938
• PubChem SID: 164317527
• PubChem CID: 15176125

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9064731
• LogD (pH = 7.4): 0.90647715
• Log P: 0.9064772
• Molar Refractivity: 35.7025 cm^3
• Polarizability: 13.567416 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.871

Product Information

• Purity: 95%