6-chloropyrazine-2-carbonitrile

• ChemBase ID: 67188
• Molecular Formular: C5H2ClN3
• Molecular Mass: 139.54248
• Monoisotopic Mass: 138.99372476
• SMILES: c1(cncc(n1)C#N)Cl
• Canonical SMILES: Clc1cncc(n1)C#N
• InChI: InChI=1S/C5H2ClN3/c6-5-3-8-2-4(1-7)9-5/h2-3H
• InChIKey: CZPOFSDHJNNWQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyrazine-2-carbonitrile
• IUPAC Traditional name: 2-chloro-6-cyano-pyrazine
• Synonyms: 6-Cyano-2-chloropyrazine; 2-Chloro-6-cyanopyrazine; 2-Chloro-6-cyanopyrazine; 6-Chloropyrazine-2-carbonitrile; 6-Chloro-pyrazine-2-carbonitrile

Database IDs

• CAS Number: 6863-74-7
• MDL Number: MFCD09607699
• PubChem SID: 162032924
• PubChem CID: 81303

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.60406935
• LogD (pH = 7.4): 0.60406935
• Log P: 0.60406935
• Molar Refractivity: 32.9599 cm^3
• Polarizability: 12.398971 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%