3,6-dichloropyrazine-2-carbonitrile

• ChemBase ID: 65794
• Molecular Formular: C5HCl2N3
• Molecular Mass: 173.98754
• Monoisotopic Mass: 172.95475241
• SMILES: c1(cnc(c(n1)C#N)Cl)Cl
• Canonical SMILES: N#Cc1nc(Cl)cnc1Cl
• InChI: InChI=1S/C5HCl2N3/c6-4-2-9-5(7)3(1-8)10-4/h2H
• InChIKey: UZHXXRRBFJSFCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloropyrazine-2-carbonitrile
• IUPAC Traditional name: 3,6-dichloropyrazine-2-carbonitrile
• Synonyms: 3,6-Dichloropyrazine-2-carbonitrile

Database IDs

• CAS Number: 356783-16-9
• MDL Number: MFCD22199269
• PubChem SID: 162031533
• PubChem CID: 22662845

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4282912
• LogD (pH = 7.4): 1.4282912
• Log P: 1.4282912
• Molar Refractivity: 38.826 cm^3
• Polarizability: 14.449636 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%