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

• ChemBase ID: 42058
• Molecular Formular: C14H9NO2
• Molecular Mass: 223.22676
• Monoisotopic Mass: 223.06332853
• SMILES: c12c(onc1ccc(c2)C=O)c1ccccc1
• Canonical SMILES: O=Cc1ccc2c(c1)c(on2)c1ccccc1
• InChI: InChI=1S/C14H9NO2/c16-9-10-6-7-13-12(8-10)14(17-15-13)11-4-2-1-3-5-11/h1-9H
• InChIKey: HBKIUYNVKNTXMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2,1-benzoxazole-5-carbaldehyde
• IUPAC Traditional name: 3-phenyl-2,1-benzoxazole-5-carbaldehyde
• Synonyms: 3-Phenyl-2,1-benzisoxazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD00623237
• PubChem SID: 162046821
• PubChem CID: 738010

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9928463
• LogD (pH = 7.4): 2.9928472
• Log P: 2.9928472
• Molar Refractivity: 65.1759 cm^3
• Polarizability: 26.756044 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160 °C; 158-160°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%