3-chloro-4-isocyanatopyridine

• ChemBase ID: 800609
• Molecular Formular: C6H3ClN2O
• Molecular Mass: 154.55382
• Monoisotopic Mass: 153.99339041
• SMILES: n1cc(c(cc1)N=C=O)Cl
• Canonical SMILES: O=C=Nc1ccncc1Cl
• InChI: InChI=1S/C6H3ClN2O/c7-5-3-8-2-1-6(5)9-4-10/h1-3H
• InChIKey: WQTJLNRELAQTJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-isocyanatopyridine
• IUPAC Traditional name: 3-chloro-4-isocyanatopyridine
• Synonyms: 3-CHLORO-4-ISOCYANATOPYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2689202
• LogD (pH = 7.4): 1.2691705
• Log P: 1.2691737
• Molar Refractivity: 37.7779 cm^3
• Polarizability: 13.73398 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%