3,5-dichloropyrazine-2-carbonitrile

• ChemBase ID: 68315
• Molecular Formular: C5HCl2N3
• Molecular Mass: 173.98754
• Monoisotopic Mass: 172.95475241
• SMILES: c1(c(nc(cn1)Cl)Cl)C#N
• Canonical SMILES: Clc1nc(Cl)cnc1C#N
• InChI: InChI=1S/C5HCl2N3/c6-4-2-9-3(1-8)5(7)10-4/h2H
• InChIKey: SDTCGHLDTSGIRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloropyrazine-2-carbonitrile
• IUPAC Traditional name: 3,5-dichloropyrazine-2-carbonitrile
• Synonyms: 3,5-Dichloropyrazine-2-carbonitrile

Database IDs

• CAS Number: 313339-92-3
• MDL Number: MFCD13193460
• PubChem SID: 162034047
• PubChem CID: 52987744

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: 14.454615 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: 95+%