3-chloro-6-methoxy-1,2-benzoxazole

• ChemBase ID: 801432
• Molecular Formular: C8H6ClNO2
• Molecular Mass: 183.59174
• Monoisotopic Mass: 183.00870612
• SMILES: c12onc(c1ccc(c2)OC)Cl
• Canonical SMILES: COc1ccc2c(c1)onc2Cl
• InChI: InChI=1S/C8H6ClNO2/c1-11-5-2-3-6-7(4-5)12-10-8(6)9/h2-4H,1H3
• InChIKey: WPEIANAOXQFSGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-methoxy-1,2-benzoxazole
• IUPAC Traditional name: 3-chloro-6-methoxy-1,2-benzoxazole
• Synonyms: 3-CHLORO-6-METHOXY-1,2-BENZISOXAZOLE

Database IDs

• CAS Number: 157368-32-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0232196
• LogD (pH = 7.4): 2.0232196
• Log P: 2.0232196
• Molar Refractivity: 46.157 cm^3
• Polarizability: 18.323925 Å^3
• Polar Surface Area: 35.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%