6-methyl-1,3-benzoxazole

• ChemBase ID: 85185
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: n1coc2cc(ccc12)C
• Canonical SMILES: Cc1ccc2c(c1)ocn2
• InChI: InChI=1S/C8H7NO/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3
• InChIKey: SZWNDAUMBWLYOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,3-benzoxazole
• IUPAC Traditional name: 6-methyl-1,3-benzoxazole
• Synonyms: 6-Methyl-1,3-benzoxazole 99+%

Database IDs

• CAS Number: 10531-80-3
• MDL Number: MFCD00216937
• PubChem SID: 162072301
• PubChem CID: 2724969

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8332838
• LogD (pH = 7.4): 1.8332868
• Log P: 1.8332868
• Molar Refractivity: 37.7643 cm^3
• Polarizability: 15.604875 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-31°C

Safety Information

• Storage Warning: Irritant