2,6-dichloro-4-isocyanatopyridine

• ChemBase ID: 84209
• Molecular Formular: C6H2Cl2N2O
• Molecular Mass: 188.99888
• Monoisotopic Mass: 187.95441805
• SMILES: n1c(cc(cc1Cl)N=C=O)Cl
• Canonical SMILES: O=C=Nc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C6H2Cl2N2O/c7-5-1-4(9-3-11)2-6(8)10-5/h1-2H
• InChIKey: OCDFIQXUCLQQHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-isocyanatopyridine
• IUPAC Traditional name: 2,6-dichloro-4-isocyanatopyridine
• Synonyms: 2,6-Dichloro-4-isocyanatopyridine; 2,6-Dichloropyridin-4-yl isocyanate; 2,6-DICHLORO-4-ISOCYANATOPYRIDINE

Database IDs

• CAS Number: 159178-03-7
• MDL Number: MFCD00052828
• PubChem SID: 162071325
• PubChem CID: 2781658

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3135726
• LogD (pH = 7.4): 2.3135726
• Log P: 2.3135726
• Molar Refractivity: 44.7053 cm^3
• Polarizability: 15.78971 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25.8-26.8°C
• Boiling Point: 105-108°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 98%