5-chloro-3-nitropyridine-2-carbonitrile

• ChemBase ID: 22286
• Molecular Formular: C6H2ClN3O2
• Molecular Mass: 183.55198
• Monoisotopic Mass: 182.983554
• SMILES: c1(c(cc(cn1)Cl)[N+](=O)[O-])C#N
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)cnc1C#N
• InChI: InChI=1S/C6H2ClN3O2/c7-4-1-6(10(11)12)5(2-8)9-3-4/h1,3H
• InChIKey: UFTRTPYMNGYVGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-nitropyridine-2-carbonitrile
• IUPAC Traditional name: 5-chloro-3-nitropyridine-2-carbonitrile
• Synonyms: 5-Chloro-2-cyano-3-nitropyridine; 5-Chloro-2-cyano-3-nitropyridine; 5-Chloro-3-nitropicolinonitrile; 5-Chloro-3-nitropyridine-2-carbonitrile

Database IDs

• CAS Number: 181123-11-5
• MDL Number: MFCD06657552
• PubChem SID: 160985593
• PubChem CID: 284909

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5415487
• LogD (pH = 7.4): 1.5415487
• Log P: 1.5415487
• Molar Refractivity: 40.376 cm^3
• Polarizability: 15.222056 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-97°C
• Boiling Point: 329°C
• Density: 1.57

Safety Information

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

Product Information

• Purity: 97%; 98%