2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile

• ChemBase ID: 8042
• Molecular Formular: C12F4N4
• Molecular Mass: 276.1488128
• Monoisotopic Mass: 276.0059089
• SMILES: C(=c1c(c(c(=C(C#N)C#N)c(c1F)F)F)F)(C#N)C#N
• Canonical SMILES: N#CC(=c1c(F)c(F)c(=C(C#N)C#N)c(c1F)F)C#N
• InChI: InChI=1S/C12F4N4/c13-9-7(5(1-17)2-18)10(14)12(16)8(11(9)15)6(3-19)4-20
• InChIKey: IXHWGNYCZPISET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile
• IUPAC Traditional name: 2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile
• Synonyms: 2,2'-(2,3,5,6-Tetrafluorocyclohexa-2,5-diene-1,4-diylidene)dipropane-1,3-dinitrile; 2,3,5,6-Tetrafluorotetracyanoquinodimethane 98+%; F4TCNQ; (2,3,5,6-Tetrafluoro-2,5-cyclohexadiene-1,4-diylidene)dimalononitrile; 7,7,8,8-Tetracyano-2,3,5,6-tetrafluoroquinodimethane; 2,3,5,6-Tetrafluoro-7,7,8,8-tetracyanoquinodimethane; 2,3,5,6-Tetrafluorotetracyanoquinodimethane; (2,3,5,6-四氟-2,5-环己二烯-1,4-二亚基)二丙二腈; 2,3,5,6-四氟-7,7',8,8'-四氰二甲基对苯醌; 2,3,5,6-四氟-7,7,8,8-四氰二甲基对苯醌

Database IDs

• CAS Number: 29261-33-4
• MDL Number: MFCD00042382
• Beilstein Number: 2157887
• PubChem SID: 160971349; 24863463
• PubChem CID: 2733307

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.15077825
• LogD (pH = 7.4): -0.15077825
• Log P: -0.15077825
• Molar Refractivity: 61.6996 cm^3
• Polarizability: 19.95374 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285-290 °C(lit.); 291°C; 291(dec.)°C

Safety Information

• Storage Warning: TOXIC; Toxic/Harmful
• European Hazard Symbols: Toxic (T)
• UN Number: 3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25
• Safety Statements: 22-24/25-36/37
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3439 6.1/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C12F4N4

DETAILS

Apollo Scientific Ltd - PC6914

Organic electronic material

Sigma Aldrich - 376779

Packaging
25, 100 mg in glass bottle