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

• ChemBase ID: 115258
• Molecular Formular: C12H8ClNO2
• Molecular Mass: 233.65042
• Monoisotopic Mass: 233.02435618
• SMILES: c1(c2cc(no2)CCl)oc2c(c1)cccc2
• Canonical SMILES: ClCc1noc(c1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C12H8ClNO2/c13-7-9-6-12(16-14-9)11-5-8-3-1-2-4-10(8)15-11/h1-6H,7H2
• InChIKey: HMUIIJRJPZOMJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986429
• PubChem SID: 162100210
• PubChem CID: 33676728

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.652856
• LogD (pH = 7.4): 2.652856
• Log P: 2.652856
• Molar Refractivity: 60.577 cm^3
• Polarizability: 25.314924 Å^3
• Polar Surface Area: 39.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.026

Product Information

• Purity: 95+%