2-(3-chlorofuran-2-yl)-4,5-dimethyl-1,3-oxazole

• ChemBase ID: 266883
• Molecular Formular: C9H8ClNO2
• Molecular Mass: 197.61832
• Monoisotopic Mass: 197.02435618
• SMILES: c1(c2c(cco2)Cl)nc(c(o1)C)C
• Canonical SMILES: Cc1oc(nc1C)c1occc1Cl
• InChI: InChI=1S/C9H8ClNO2/c1-5-6(2)13-9(11-5)8-7(10)3-4-12-8/h3-4H,1-2H3
• InChIKey: RWLFHAWCZBSVBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040084
• PubChem SID: 164322793
• PubChem CID: 47002859

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9351296
• LogD (pH = 7.4): 1.9351302
• Log P: 1.9351302
• Molar Refractivity: 58.8059 cm^3
• Polarizability: 18.951231 Å^3
• Polar Surface Area: 39.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.273

Product Information

• Purity: 95%