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

• ChemBase ID: 802799
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: c12oc(nc1ccc(c2)C)Cl
• Canonical SMILES: Cc1ccc2c(c1)oc(n2)Cl
• InChI: InChI=1S/C8H6ClNO/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3
• InChIKey: CLEOKTJHYLXEKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methyl-1,3-benzoxazole
• IUPAC Traditional name: 2-chloro-6-methyl-1,3-benzoxazole
• Synonyms: 2-CHLORO-6-METHYL-1,3-BENZOXAZOLE

Database IDs

• CAS Number: 3621-83-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.747301
• LogD (pH = 7.4): 2.747301
• Log P: 2.747301
• Molar Refractivity: 42.7902 cm^3
• Polarizability: 17.604942 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%