6-chloro-3-nitropyridine-2-carbonitrile

• ChemBase ID: 52700
• Molecular Formular: C6H2ClN3O2
• Molecular Mass: 183.55198
• Monoisotopic Mass: 182.983554
• SMILES: c1c(nc(c(c1)[N+](=O)[O-])C#N)Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1C#N)Cl
• InChI: InChI=1S/C6H2ClN3O2/c7-6-2-1-5(10(11)12)4(3-8)9-6/h1-2H
• InChIKey: XVIHGTRTKQZJAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-nitropyridine-2-carbonitrile
• IUPAC Traditional name: 6-chloro-3-nitropyridine-2-carbonitrile
• Synonyms: 6-Chloro-3-nitropicolinonitrile; 6-Chloro-2-cyano-3-nitropyridine; 6-Chloro-3-nitropicolinonitrile; 6-Chloro-3-nitropyridine-2-carbonitrile 97%; 6-Chloro-2-Cyano-3-Nitropyridine

Database IDs

• CAS Number: 93683-65-9
• MDL Number: MFCD06657641
• PubChem SID: 162057463
• PubChem CID: 13381705

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7617259
• LogD (pH = 7.4): 1.7617259
• Log P: 1.7617259
• Molar Refractivity: 41.4373 cm^3
• Polarizability: 15.267572 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-111°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%