7-methyl-1,3-benzoxazole

• ChemBase ID: 292400
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: Cc1cccc2c1ocn2
• Canonical SMILES: Cc1cccc2c1ocn2
• InChI: InChI=1S/C8H7NO/c1-6-3-2-4-7-8(6)10-5-9-7/h2-5H,1H3
• InChIKey: JEMHCGAIQBUYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1,3-benzoxazole
• IUPAC Traditional name: 7-methyl-1,3-benzoxazole
• Synonyms: 7-Methylbenzo[d]oxazole

Database IDs

• CAS Number: 10531-82-5
• PubChem SID: 180677931
• PubChem CID: 22486178

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8332787
• LogD (pH = 7.4): 1.8332866
• Log P: 1.8332868
• Molar Refractivity: 37.7643 cm^3
• Polarizability: 15.606464 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%