3,5-difluoropyridine-4-carbonitrile

• ChemBase ID: 45017
• Molecular Formular: C6H2F2N2
• Molecular Mass: 140.0902864
• Monoisotopic Mass: 140.01860451
• SMILES: c1c(c(c(cn1)F)C#N)F
• Canonical SMILES: N#Cc1c(F)cncc1F
• InChI: InChI=1S/C6H2F2N2/c7-5-2-10-3-6(8)4(5)1-9/h2-3H
• InChIKey: QZUIHNOMVCGTEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoropyridine-4-carbonitrile
• IUPAC Traditional name: 3,5-difluoropyridine-4-carbonitrile
• Synonyms: 4-Cyano-3,5-difluoropyridine

Database IDs

• CAS Number: 1214377-09-9
• MDL Number: MFCD13176565
• PubChem SID: 162049780
• PubChem CID: 53410102

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.89707345
• LogD (pH = 7.4): 0.89707345
• Log P: 0.89707345
• Molar Refractivity: 30.0555 cm^3
• Polarizability: 10.823921 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%