3-chloropyrazine-2-carbonitrile

• ChemBase ID: 63489
• Molecular Formular: C5H2ClN3
• Molecular Mass: 139.54248
• Monoisotopic Mass: 138.99372476
• SMILES: c1(C#N)nccnc1Cl
• Canonical SMILES: N#Cc1nccnc1Cl
• InChI: InChI=1S/C5H2ClN3/c6-5-4(3-7)8-1-2-9-5/h1-2H
• InChIKey: SDLFAEGTVBPHBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropyrazine-2-carbonitrile
• IUPAC Traditional name: 3-chloropyrazine-2-carbonitrile
• Synonyms: 3-Chloropyrazine-2-carbonitrile; 2-Chloro-3-cyanopyrazine 95%+; 3-Chloropyrazine-2-carbonitrile

Database IDs

• CAS Number: 55557-52-3
• MDL Number: MFCD00219653
• PubChem SID: 162029228
• PubChem CID: 292465

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: 12.413049 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-47°C
• Hydrophobicity(logP): -0.077

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%