4-(1,3-benzoxazol-5-yl)benzaldehyde

• ChemBase ID: 54699
• Molecular Formular: C14H9NO2
• Molecular Mass: 223.22676
• Monoisotopic Mass: 223.06332853
• SMILES: n1c2cc(c3ccc(C=O)cc3)ccc2oc1
• Canonical SMILES: O=Cc1ccc(cc1)c1ccc2c(c1)nco2
• InChI: InChI=1S/C14H9NO2/c16-8-10-1-3-11(4-2-10)12-5-6-14-13(7-12)15-9-17-14/h1-9H
• InChIKey: LWWBSIPPTAIVGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzoxazol-5-yl)benzaldehyde
• IUPAC Traditional name: 4-(1,3-benzoxazol-5-yl)benzaldehyde
• Synonyms: 4-(1,3-Benzoxazol-5-yl)benzaldehyde

Database IDs

• CAS Number: 1008361-50-9
• MDL Number: MFCD18642384
• PubChem SID: 162059462
• PubChem CID: 53396427

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6795917
• LogD (pH = 7.4): 2.679593
• Log P: 2.679593
• Molar Refractivity: 64.4433 cm^3
• Polarizability: 26.735249 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134 °C; 132-134°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%