2-(chloromethyl)-6-methoxy-1,3-benzoxazole

• ChemBase ID: 803359
• Molecular Formular: C9H8ClNO2
• Molecular Mass: 197.61832
• Monoisotopic Mass: 197.02435618
• SMILES: c12oc(nc1ccc(c2)OC)CCl
• Canonical SMILES: COc1ccc2c(c1)oc(n2)CCl
• InChI: InChI=1S/C9H8ClNO2/c1-12-6-2-3-7-8(4-6)13-9(5-10)11-7/h2-4H,5H2,1H3
• InChIKey: QGHHUVGTQMDBDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6-methoxy-1,3-benzoxazole
• IUPAC Traditional name: 2-(chloromethyl)-6-methoxy-1,3-benzoxazole
• Synonyms: 2-(CHLOROMETHYL)-6-METHOXY-1,3-BENZOXAZOLE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.822602
• LogD (pH = 7.4): 1.8226026
• Log P: 1.8226026
• Molar Refractivity: 48.3802 cm^3
• Polarizability: 20.00804 Å^3
• Polar Surface Area: 35.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%