3-isocyanatopyridine

• ChemBase ID: 88610
• Molecular Formular: C6H4N2O
• Molecular Mass: 120.10876
• Monoisotopic Mass: 120.03236276
• SMILES: n1cc(ccc1)N=C=O
• Canonical SMILES: O=C=Nc1cccnc1
• InChI: InChI=1S/C6H4N2O/c9-5-8-6-2-1-3-7-4-6/h1-4H
• InChIKey: SHVVSKCXWMEDRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isocyanatopyridine
• IUPAC Traditional name: 3-isocyanatopyridine
• Synonyms: 3-Isocyanatopyridine; Pyridin-3-yl isocyanate; 3-ISOCYANATOPYRIDINE

Database IDs

• CAS Number: 15268-31-2
• PubChem SID: 162075532
• PubChem CID: 2760493

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.66157067
• LogD (pH = 7.4): 0.665084
• Log P: 0.665129
• Molar Refractivity: 32.9731 cm^3
• Polarizability: 11.757855 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Store under Argon

Product Information

• Purity: 98%