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

• ChemBase ID: 42060
• Molecular Formular: C14H8ClNO2
• Molecular Mass: 257.67182
• Monoisotopic Mass: 257.02435618
• SMILES: c12c(onc1ccc(c2)C=O)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1ccc2c(c1)c(on2)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H8ClNO2/c15-11-4-2-10(3-5-11)14-12-7-9(8-17)1-6-13(12)16-18-14/h1-8H
• InChIKey: WYJJMTQGJWFVPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00663844
• PubChem SID: 162046823
• PubChem CID: 738011

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.596891
• LogD (pH = 7.4): 3.5968919
• Log P: 3.5968919
• Molar Refractivity: 69.9807 cm^3
• Polarizability: 28.559908 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196 °C; 194-196°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%