3,6-difluoropyrazine-2-carbonitrile

• ChemBase ID: 65795
• Molecular Formular: C5HF2N3
• Molecular Mass: 141.0783464
• Monoisotopic Mass: 141.01385349
• SMILES: c1(cnc(c(n1)C#N)F)F
• Canonical SMILES: N#Cc1nc(F)cnc1F
• InChI: InChI=1S/C5HF2N3/c6-4-2-9-5(7)3(1-8)10-4/h2H
• InChIKey: ONECIHYIQJRNTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-difluoropyrazine-2-carbonitrile
• IUPAC Traditional name: 3,6-difluoropyrazine-2-carbonitrile
• Synonyms: 3,6-Difluoropyrazine-2-carbonitrile

Database IDs

• CAS Number: 356783-28-3
• MDL Number: MFCD22199270
• PubChem SID: 162031534
• PubChem CID: 22662829

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8531127
• LogD (pH = 7.4): 0.8531127
• Log P: 0.8531127
• Molar Refractivity: 29.556 cm^3
• Polarizability: 10.072509 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%