5-methyl-1,3-benzoxazole-2-carbaldehyde

• ChemBase ID: 803342
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c12oc(nc1cc(cc2)C)C=O
• Canonical SMILES: O=Cc1nc2c(o1)ccc(c2)C
• InChI: InChI=1S/C9H7NO2/c1-6-2-3-8-7(4-6)10-9(5-11)12-8/h2-5H,1H3
• InChIKey: MIUXIBFASDUYMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3-benzoxazole-2-carbaldehyde
• IUPAC Traditional name: 5-methyl-1,3-benzoxazole-2-carbaldehyde
• Synonyms: 5-METHYL-1,3-BENZOXAZOLE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2120268
• LogD (pH = 7.4): 2.2120268
• Log P: 2.2120268
• Molar Refractivity: 43.8123 cm^3
• Polarizability: 17.493044 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%