5-chloropyrazine-2-carbonitrile

• ChemBase ID: 64754
• Molecular Formular: C5H2ClN3
• Molecular Mass: 139.54248
• Monoisotopic Mass: 138.99372476
• SMILES: c1c(ncc(n1)C#N)Cl
• Canonical SMILES: Clc1cnc(cn1)C#N
• InChI: InChI=1S/C5H2ClN3/c6-5-3-8-4(1-7)2-9-5/h2-3H
• InChIKey: GTYRFWMSDBGPTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyrazine-2-carbonitrile
• IUPAC Traditional name: 5-chloropyrazine-2-carbonitrile
• Synonyms: 2-Chloro-5-cyanopyrazine; 5-Chloropyrazine-2-carbonitrile

Database IDs

• CAS Number: 36070-75-4
• MDL Number: MFCD09607700
• PubChem SID: 162030493
• PubChem CID: 12295728

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: 12.396346 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.136

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 96%; 98%