tetrafluoropyridine-4-carbonitrile

• ChemBase ID: 94339
• Molecular Formular: C6F4N2
• Molecular Mass: 176.0712128
• Monoisotopic Mass: 175.99976089
• SMILES: n1c(c(c(c(c1F)F)C#N)F)F
• Canonical SMILES: N#Cc1c(F)c(F)nc(c1F)F
• InChI: InChI=1S/C6F4N2/c7-3-2(1-11)4(8)6(10)12-5(3)9
• InChIKey: JXISJBVJNUKKBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrafluoropyridine-4-carbonitrile
• IUPAC Traditional name: tetrafluoropyridine-4-carbonitrile
• Synonyms: 2,3,5,6-Tetrafluoro-4-pyridinecarbonitrile; 4-Cyano-2,3,5,6-tetrafluoropyridine; 2,3,5,6-四氟吡啶-4-腈

Database IDs

• CAS Number: 16297-07-7
• MDL Number: MFCD00075302
• PubChem SID: 162080993; 24861263
• PubChem CID: 2773942

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9703387
• LogD (pH = 7.4): 1.9703387
• Log P: 1.9703387
• Molar Refractivity: 32.5177 cm^3
• Polarizability: 10.737268 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-68 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C6F4N2

DETAILS

Sigma Aldrich - 344591

Packaging
1 g in glass bottle