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

• ChemBase ID: 91068
• Molecular Formular: C9H8ClNO2
• Molecular Mass: 197.61832
• Monoisotopic Mass: 197.02435618
• SMILES: o1cccc1c1nc(c(o1)C)CCl
• Canonical SMILES: ClCc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C9H8ClNO2/c1-6-7(5-10)11-9(13-6)8-3-2-4-12-8/h2-4H,5H2,1H3
• InChIKey: VAZMGBANZTXFDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(furan-2-yl)-5-methyl-1,3-oxazole
• IUPAC Traditional name: 4-(chloromethyl)-2-(furan-2-yl)-5-methyl-1,3-oxazole
• Synonyms: 4-(chloromethyl)-2-(furan-2-yl)-5-methyl-1,3-oxazole; 4-Chloromethyl-5-methyl-2-(fur-2-yl)oxazole 95%

Database IDs

• MDL Number: MFCD08056337
• PubChem SID: 162077772
• PubChem CID: 22344582

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8684291
• LogD (pH = 7.4): 1.8684294
• Log P: 1.8684294
• Molar Refractivity: 58.7543 cm^3
• Polarizability: 18.939007 Å^3
• Polar Surface Area: 39.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 2.086

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%