tetrafluorobenzene-1,2-dicarbonitrile

• ChemBase ID: 99295
• Molecular Formular: C8F4N2
• Molecular Mass: 200.0926128
• Monoisotopic Mass: 199.99976089
• SMILES: Fc1c(c(c(c(c1C#N)C#N)F)F)F
• Canonical SMILES: N#Cc1c(C#N)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C8F4N2/c9-5-3(1-13)4(2-14)6(10)8(12)7(5)11
• InChIKey: OFLRJMBSWDXSPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrafluorobenzene-1,2-dicarbonitrile
• IUPAC Traditional name: tetrafluorophthalonitrile
• Synonyms: 3,4,5,6-Tetrafluorobenzene-1,2-dicarbonitrile; Tetrafluorophthalonitrile 97%; 1,2-Dicyano-3,4,5,6-tetrafluorobenzene; 3,4,5,6-Tetrafluoro-1,2-benzenedicarbonitrile; Tetrafluorophthalonitrile; tetrafluorobenzene-1,2-dicarbonitrile; 3,4,5,6-四氟邻苯二甲腈; 3,4,5,6-四氟邻苯二腈; 四氟邻苯二腈

Database IDs

• CAS Number: 1835-65-0
• EC Number: 217-400-8
• MDL Number: MFCD00001774
• PubChem SID: 24851797; 162085575
• PubChem CID: 74600

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: 13.307261 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 86°C; 81-86 °C(lit.); 81-86°C
• Hydrophobicity(logP): 1.37

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: 26-36
• 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: 95%
• Linear Formula: C6F4(CN)2

DETAILS

Sigma Aldrich - 196819

Packaging
1 g in glass bottle