tetrafluorobenzene-1,3-dicarbonitrile

• ChemBase ID: 99251
• Molecular Formular: C8F4N2
• Molecular Mass: 200.0926128
• Monoisotopic Mass: 199.99976089
• SMILES: Fc1c(c(c(c(c1C#N)F)F)F)C#N
• Canonical SMILES: N#Cc1c(F)c(C#N)c(c(c1F)F)F
• InChI: InChI=1S/C8F4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14
• InChIKey: WVHMPQKZPHOCRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrafluorobenzene-1,3-dicarbonitrile
• IUPAC Traditional name: tetrafluorobenzene-1,3-dicarbonitrile
• Synonyms: Tetrafluoroisophthalonitrile; 1,3-Dicyanoperfluorobenzene; 2,4,5,6-Tetrafluorobenzene-1,3-dicarbonitrile; Perfluoroisophthalonitrile 98%; Tetrafluoroisophthalonitrile; 1,3-Dicyanotetrafluorobenzene; 四氟间苯二腈

Database IDs

• CAS Number: 2377-81-3
• EC Number: 000-000-0
• MDL Number: MFCD00013290
• Beilstein Number: 6925899
• PubChem SID: 162085537; 24859652
• PubChem CID: 608182

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: 13.309221 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73.6-74.6°C; 76-78°C; 78-79 °C(lit.)

Safety Information

• Storage Warning: Toxic/Harmful
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39; 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: C6F4-1,3-(CN)2