tetrafluorobenzene-1,4-dicarbonitrile

• ChemBase ID: 13802
• Molecular Formular: C8F4N2
• Molecular Mass: 200.0926128
• Monoisotopic Mass: 199.99976089
• SMILES: C(#N)c1c(c(c(C#N)c(c1F)F)F)F
• Canonical SMILES: N#Cc1c(F)c(F)c(c(c1F)F)C#N
• InChI: InChI=1S/C8F4N2/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11
• InChIKey: PCRSJGWFEMHHEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrafluorobenzene-1,4-dicarbonitrile
• IUPAC Traditional name: tetrafluoroterephthalonitrile
• Synonyms: 2,3,5,6-Tetrafluoroterephthalonitrile; Tetrafluoroterephthalonitrile; 2,3,5,6-Tetrafluorobenzene-1,4-dicarbonitrile; 1,4-Dicyanoperfluorobenzene; Perfluoroterephthalonitrile 99%; Tetrafluoroterephthalonitrile; Tetrafluoroterephthalonitrile; 四氟对苯二腈

Database IDs

• CAS Number: 1835-49-0
• EC Number: 217-397-3
• MDL Number: MFCD00001776
• PubChem SID: 24846643; 160977109
• PubChem CID: 15783

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2562459
• LogD (pH = 7.4): 2.2562459
• Log P: 2.2562459
• Molar Refractivity: 38.3668 cm^3
• Polarizability: 13.310278 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-199 °C(lit.); 197-199°C

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic
• RTECS: CZ1955000
• European Hazard Symbols: Toxic (T)
• UN Number: 3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3439 6.1/PG 3

Product Information

• Purity: 98%; 99%
• Linear Formula: C6F4-1,4-(CN)2

DETAILS

Sigma Aldrich - 104426

Packaging
1, 5 g in glass bottle