4-isocyanatobenzaldehyde

• ChemBase ID: 800635
• Molecular Formular: C8H5NO2
• Molecular Mass: 147.1308
• Monoisotopic Mass: 147.03202841
• SMILES: c1(ccc(cc1)N=C=O)C=O
• Canonical SMILES: O=C=Nc1ccc(cc1)C=O
• InChI: InChI=1S/C8H5NO2/c10-5-7-1-3-8(4-2-7)9-6-11/h1-5H
• InChIKey: PUINVXGYZJXMMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanatobenzaldehyde
• IUPAC Traditional name: 4-isocyanatobenzaldehyde
• Synonyms: 4-ISOCYANATO-BENZALDEHYDE

Database IDs

• CAS Number: 111616-43-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5953038
• LogD (pH = 7.4): 1.5953038
• Log P: 1.5953038
• Molar Refractivity: 41.714 cm^3
• Polarizability: 14.547282 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%