5-chloropyridine-3-carbonitrile

• ChemBase ID: 19129
• Molecular Formular: C6H3ClN2
• Molecular Mass: 138.55442
• Monoisotopic Mass: 137.99847579
• SMILES: c1c(cc(cn1)Cl)C#N
• Canonical SMILES: Clc1cc(cnc1)C#N
• InChI: InChI=1S/C6H3ClN2/c7-6-1-5(2-8)3-9-4-6/h1,3-4H
• InChIKey: VHVCXRPJVSZARD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyridine-3-carbonitrile
• IUPAC Traditional name: 5-chloropyridine-3-carbonitrile
• Synonyms: 5-Chloro-3-cyanopyridine

Database IDs

• CAS Number: 51269-82-0
• MDL Number: MFCD03411334
• PubChem SID: 160982436
• PubChem CID: 12645070

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2157137
• LogD (pH = 7.4): 1.2157142
• Log P: 1.2157142
• Molar Refractivity: 34.4275 cm^3
• Polarizability: 13.171655 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%