2-chloro-4-isocyanatopyridine

• ChemBase ID: 800598
• Molecular Formular: C6H3ClN2O
• Molecular Mass: 154.55382
• Monoisotopic Mass: 153.99339041
• SMILES: n1c(cc(cc1)N=C=O)Cl
• Canonical SMILES: O=C=Nc1ccnc(c1)Cl
• InChI: InChI=1S/C6H3ClN2O/c7-6-3-5(9-4-10)1-2-8-6/h1-3H
• InChIKey: CBYORPBSXNQQLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-isocyanatopyridine
• IUPAC Traditional name: 2-chloro-4-isocyanatopyridine
• Synonyms: 2-CHLORO-4-ISOCYANATO-PYRIDINE

Database IDs

• CAS Number: 855773-46-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4893498
• LogD (pH = 7.4): 1.4893509
• Log P: 1.4893509
• Molar Refractivity: 38.8392 cm^3
• Polarizability: 13.758761 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%