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

• ChemBase ID: 268483
• Molecular Formular: C9H8ClNOS
• Molecular Mass: 213.68392
• Monoisotopic Mass: 213.00151256
• SMILES: c1(nc(c(o1)C)CCl)c1cscc1
• Canonical SMILES: ClCc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C9H8ClNOS/c1-6-8(4-10)11-9(12-6)7-2-3-13-5-7/h2-3,5H,4H2,1H3
• InChIKey: NTZYYXVEAWDWCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622128
• PubChem SID: 164324393
• PubChem CID: 47003329

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5886214
• LogD (pH = 7.4): 2.5886247
• Log P: 2.5886247
• Molar Refractivity: 63.4692 cm^3
• Polarizability: 20.714117 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 2.615

Product Information

• Purity: 95%