4-chloropyridine-3-carbonitrile

• ChemBase ID: 52731
• Molecular Formular: C6H3ClN2
• Molecular Mass: 138.55442
• Monoisotopic Mass: 137.99847579
• SMILES: c1cncc(c1Cl)C#N
• Canonical SMILES: N#Cc1cnccc1Cl
• InChI: InChI=1S/C6H3ClN2/c7-6-1-2-9-4-5(6)3-8/h1-2,4H
• InChIKey: QBKPXDUZFDINDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloropyridine-3-carbonitrile; 2-bromopyridine-4-sulfonyl chloride
• IUPAC Traditional name: 4-chloropyridine-3-carbonitrile; 2-bromopyridine-4-sulfonyl chloride
• Synonyms: 4-Chloronicotinonitrile; 4-Chloro-3-cyanopyridine; 2-Bromopyridine-4-sulfonyl chloride

Database IDs

• CAS Number: 1060811-61-1; 89284-61-7
• MDL Number: MFCD08234759
• PubChem SID: 162057494
• PubChem CID: 13411112

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2157089
• LogD (pH = 7.4): 1.2157142
• Log P: 1.2157142
• Molar Refractivity: 34.4275 cm^3
• Polarizability: 13.175331 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: 95%; 95+%; 98%