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

• ChemBase ID: 806272
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: c12oc(nc1ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)oc(n2)C
• InChI: InChI=1S/C8H6ClNO/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,1H3
• InChIKey: LAZJZCLGDISMLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63816-18-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0469637
• LogD (pH = 7.4): 2.0469747
• Log P: 2.046975
• Molar Refractivity: 41.9686 cm^3
• Polarizability: 17.453066 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%