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

• ChemBase ID: 101205
• Molecular Formular: C8H6ClNO2
• Molecular Mass: 183.59174
• Monoisotopic Mass: 183.00870612
• SMILES: c1(cc(no1)CCl)c1occc1
• Canonical SMILES: ClCc1noc(c1)c1ccco1
• InChI: InChI=1S/C8H6ClNO2/c9-5-6-4-8(12-10-6)7-2-1-3-11-7/h1-4H,5H2
• InChIKey: IPIMDVOPXIOKAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-(furan-2-yl)-1,2-oxazole
• IUPAC Traditional name: 3-(chloromethyl)-5-(furan-2-yl)-1,2-oxazole
• Synonyms: 3-(chloromethyl)-5-(2-furyl)isoxazole

Database IDs

• CAS Number: 848658-70-8
• MDL Number: MFCD07329988
• PubChem SID: 162087903
• PubChem CID: 4962799

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6339782
• LogD (pH = 7.4): 1.6339784
• Log P: 1.6339784
• Molar Refractivity: 44.2493 cm^3
• Polarizability: 17.831495 Å^3
• Polar Surface Area: 39.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Partition Coefficient: 1.426
• Hydrophobicity(logP): 2.167

Product Information

• Purity: 95%; 97%