3-(4-methylphenyl)-2,1-benzoxazole-5-carbaldehyde

• ChemBase ID: 42059
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: c12c(onc1ccc(c2)C=O)c1ccc(cc1)C
• Canonical SMILES: O=Cc1ccc2c(c1)c(on2)c1ccc(cc1)C
• InChI: InChI=1S/C15H11NO2/c1-10-2-5-12(6-3-10)15-13-8-11(9-17)4-7-14(13)16-18-15/h2-9H,1H3
• InChIKey: AKCMMYWXXNCXES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-2,1-benzoxazole-5-carbaldehyde
• IUPAC Traditional name: 3-(4-methylphenyl)-2,1-benzoxazole-5-carbaldehyde
• Synonyms: 3-(4-Methylphenyl)-2,1-benzisoxazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD00663843
• PubChem SID: 162046822
• PubChem CID: 2764245

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5062678
• LogD (pH = 7.4): 3.5062685
• Log P: 3.5062685
• Molar Refractivity: 70.2171 cm^3
• Polarizability: 28.52007 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154 °C; 152-154°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%