1,2,4,5-Benzenetetracarbonitrile
Basic information
- CAS
712-74-3- Standard SMILES
N#Cc1cc(C#N)c(C#N)cc1C#N- InChIKey
FAAXSAZENACQBT-UHFFFAOYSA-N- Molecular formula
- C10H2N4
- Average molar mass
- 178.15 g/mol
- Monoisotopic mass
- 178.02794608
Overview
structure in first source
Names & identifiers
- Preferred name
- 1,2,4,5-Benzenetetracarbonitrile
- IUPAC
- benzene-1,2,4,5-tetracarbonitrile
- English name
- 1,2,4,5-Tetracyanobenzene
- Molecular formula
- C10H2N4
- Molecular weight
- 178.15
Names & synonyms
712-74-31,2,4,5-Tetracyanobenzene1,2,4,5-BENZENETETRACARBONITRILEDTXSID00221399RefChem:71463DTXCID50143890627-771-1benzene-1,2,4,5-tetracarbonitrilePyromellitonitrilePyromellitic nitrilePyromellitotetranitrilePyromellitic acid tetranitrile
Show more names
TCNBTetracyanobenzenepyromelliticnitrilePyromellitotetraniTIMTEC-BB SBB008167
Pyromellitic tetranitrile1,2,4,5-BenzenetetranitrileMFCD00043481s-Tetracyanobenzene1,2,4,5-BenzentetrakarbonitrilC10H2N4sym-TetracyanobenzeneSCHEMBL56906
Database identifiers
- CAS
712-74-3- PubChem CID
- 12838
- DTXSID
DTXSID00221399- EC Number
- 627-771-1
- Nikkaji
- J54.508B
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 95.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 332
Experimental & physicochemical properties
SpringerMaterials PropertiesSchoenflies notation
Physicochemical properties
- Melting point
- 265 · 265-268 °C(lit.)
- Boiling point
- 300.36 °C · 300.36°C (rough estimate)
- Density
- 1.35 g/cm3 · 1.35 g/cm3
- refractive index
- 1.52 · 1.5200 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 25 mg/mL, · acetone: soluble25mg/mL, clear, colorless to yellow
- form
- powder to crystal
- color
- White to Almost white
- Water Solubility
- Soluble in water.
- BRN
- 1875027 · 1875027
- Stability
- Stable. Incompatible with strong oxidizing agents.
- InChI
- InChI=1S/C10H2N4/c11-3-7-1-8(4-12)10(6-14)2-9(7)5-13/h1-2H
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 2 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- N
- rtecs
- DB9100000
- ridadr
- UN 3439 6.1/PG 2
- hs_code
- 29269090
- risk_code
- 23/24/25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 36/37/39-45
- hazard_class
- 6.1(a)
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- II
- Hazard statements
- H300-H311+H331
Chemistry & industry
Applications
Uses1,2,4,5-Tetracyanobenzene (TCB, TCNB) is suitable reagent used in the synthesis of o-3,4-dimethyltetrathiafulvalene (o-Me2TTF)-1,2,4,5-tetracyanobenzene (TCNB) 1:1 complex and radiative exciplexes of TCB in non-polar solvents.1,2,4,5-Tetracyanobenzene (Pyromellitic acid tetranitrile, PMTN, TCB, TCNB, 1,2,4,5-benzenetetracarbonitrile ) may be used in the following studies:Solid-state diffusion of TCNB into 9-methylanthracene molecular crystal nanorods forming cocrystal nanorods.Synthesis of copper polyphthalocyanine (CuPPC) thin films, an elementoorganic semiconductor.Preparation of charge transfer (CT) nanocrystallites which may have a potential use in nanofluidics to observe the rotational motion of nanoobjects.Hydrothermal synthesis of Co2(terpy)2(btec)H2O (terpy = 2,2′:6′,2"-terpyridine, btec = 1,2,4,5-benzenetetracarboxylate).
General Description1,2,4,5-Tetracyanobenzene (TCNB, TCB) is a tetra substituted benzene. The IR and raman spectra of TCNB and its 1:1 complex with durene has been recorded. The time-resolved linear dichroism spectroscopic study of hexamethylbenzene-1,2,4,5-tetracyanobenzene charge-transfer complex has been investigated. The influence of magnetic field on the charge-transfer fluorescence of 1,2,4,5-tetracyanobenzene-doped poly(N-vinylcarbazole) thin film has been studied.
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Upstream raw materials
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