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CAS No.: | 1518-16-7 |
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Name: | 7,7,8,8-Tetracyanoquinodimethane |
Article Data: | 43 |
Molecular Structure: | |
Formula: | C12H4N4 |
Molecular Weight: | 204.191 |
Synonyms: | 7,7,8,8-Tetracyano-p-quinodimethane;NSC 105237;Quinodimethane, tetracyano-;TCNQ;Tetracyano-p-quinodimethane;Tetracyanoquinodimethane;7,7,8,8-Tetracyanoquinodimethane;2,5-Cyclohexadiene-D1,a:4,a'-dimalononitrile (6CI,7CI,8CI);(2,5-Cyclohexadiene-1,4-diylidene)dimalononitrile;1,4-Bis(dicyanomethylene)cyclohexadiene;2,2'-(2,5-Cyclohexadiene-1,4-diylidene)bis[propanedinitrile];7,7,8,8-Tetracyano-1,4-quinodimethan; |
EINECS: | 216-174-8 |
Density: | 1.358 g/cm3 |
Melting Point: | 287-289 °C (dec.)(lit.) |
Boiling Point: | 254.677 °C at 760 mmHg |
Flash Point: | 99.674 °C |
Solubility: | insoluble in water |
Appearance: | orange to green crystalline powder |
Hazard Symbols: | Xn; Xi |
Risk Codes: | 20/21/22 |
Safety: | 22-24/25-36/37-26 |
Transport Information: | UN 3276 |
PSA: | 95.16000 |
LogP: | 0.08232 |
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The Tetracyanoquinodimethane, with the CAS registry number 1518-16-7 and EINECS registry number 216-174-8, has the systematic name of 2,2'-cyclohexa-2,5-diene-1,4-diylidenedipropanedinitrile. And the molecular formula of this chemical is C12H4N4. It is an kind of orange to green crystalline powder, and belongs to the following product categories: Aromatic Nitriles; Acceptors (Charge Transfer Complexes); Charge Transfer Complexes for Organic Metals; Functional Materials; TCNQ Derivatives. In addition, it is an electron-acceptor that is used to prepare charge transfer salts, which are of interest in the area of molecular electronics.
The physical properties of Tetracyanoquinodimethane are as following: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 14.927; (5)ACD/KOC (pH 7.4): 14.927; (6)#H bond acceptors: 4; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 95.16 Å2; (10)Index of Refraction: 1.63; (11)Molar Refractivity: 53.488 cm3; (12)Molar Volume: 150.343 cm3; (13)Polarizability: 21.204×10-24cm3; (14)Surface Tension: 83.235 dyne/cm; (15)Density: 1.358 g/cm3; (16)Flash Point: 99.674 °C; (17)Enthalpy of Vaporization: 49.212 kJ/mol; (18)Boiling Point: 254.677 °C at 760 mmHg; (19)Vapour Pressure: 0.017 mmHg at 25°C.
Preparation of Tetracyanoquinodimethane: It can be prepared by the condensation of 1,4-cyclohexanedione with malononitrile, followed by dehydrogenation of the resulting diene with bromine:
C6H8O2 + 2 CH2(CN)2 → C6H8(C(CN)2)2 + 2 H2O
C6H8(C(CN)2)2 + 2 Br2 → C6H4(C(CN)2)2 + 4 HBr
You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Avoid contact with skin and eyes; Do not breathe dust.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(=C(C#N)C#N)ccc1=C(C#N)C#N
(2)InChI: InChI=1/C12H4N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-4H
(3)InChIKey: PCCVSPMFGIFTHU-UHFFFAOYAI
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00796, |