4-(chloromethyl)-5-methyl-2-(thiophen-2-yl)-1,3-oxazole

• ChemBase ID: 253078
• Molecular Formular: C9H8ClNOS
• Molecular Mass: 213.68392
• Monoisotopic Mass: 213.00151256
• SMILES: n1c(oc(c1CCl)C)c1sccc1
• Canonical SMILES: ClCc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C9H8ClNOS/c1-6-7(5-10)11-9(12-6)8-3-2-4-13-8/h2-4H,5H2,1H3
• InChIKey: PLUQESCJPNWDFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-5-methyl-2-(thiophen-2-yl)-1,3-oxazole
• IUPAC Traditional name: 4-(chloromethyl)-5-methyl-2-(thiophen-2-yl)-1,3-oxazole
• Synonyms: 4-(chloromethyl)-5-methyl-2-thien-2-yl-1,3-oxazole

Database IDs

• CAS Number: 202595-63-9
• MDL Number: MFCD08691341
• PubChem SID: 164308988
• PubChem CID: 5076491

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5853298
• LogD (pH = 7.4): 2.5853307
• Log P: 2.5853307
• Molar Refractivity: 63.2533 cm^3
• Polarizability: 20.72124 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 2.825

Product Information

• Purity: 95%