5-chloropyridine-2-carbonitrile

• ChemBase ID: 13735
• Molecular Formular: C6H3ClN2
• Molecular Mass: 138.55442
• Monoisotopic Mass: 137.99847579
• SMILES: c1(cnc(cc1)C#N)Cl
• Canonical SMILES: N#Cc1ccc(cn1)Cl
• InChI: InChI=1S/C6H3ClN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H
• InChIKey: WTHODOKFSYPTKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyridine-2-carbonitrile
• IUPAC Traditional name: 5-chloropyridine-2-carbonitrile
• Synonyms: 5-Chloropyridine-2-carbonitrile; 5-Chloro-2-cyanopyridine; 5-Chloropyridine-2-carbonitrile 94%; 5-Chloro-2-cyanopyridine; 5-Chloro-2-pyridinecarbonitrile; 5-Chloropicolinonitrile; 6-Cyano-3-chloropyridine

Database IDs

• CAS Number: 89809-64-3
• MDL Number: MFCD03788835
• PubChem SID: 160977042
• PubChem CID: 3833942

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6015644
• LogD (pH = 7.4): 1.6015645
• Log P: 1.6015645
• Molar Refractivity: 34.0555 cm^3
• Polarizability: 13.174074 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Cyrstalline Solid
• Melting Point: 106-108°C
• Hydrophobicity(logP): 1.194

Safety Information

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

Product Information

• Purity: 95%; 95+%