Tetrachloroterephthalonitrile
Basic information
- CAS
1897-41-2- Standard SMILES
N#Cc1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl- InChIKey
TXRVDQMSXQKAPG-UHFFFAOYSA-N- Molecular formula
- C8Cl4N2
- Average molar mass
- 265.9 g/mol
- Monoisotopic mass
- 263.881559
Names & identifiers
- Preferred name
- Tetrachloroterephthalonitrile
- IUPAC
- 2,3,5,6-tetrachlorobenzene-1,4-dicarbonitrile
- English name
- Tetrachloroterephthalonitrile
- Molecular formula
- C8Cl4N2
- Molecular weight
- 265.91
Names & synonyms
Tetrachloroterephthalonitrile1897-41-2p-Phthalodinitrile, tetrachloro-BRN 2054560DTXSID30172385EC 401-550-8RefChem:188446DTXCID9094876629-242-0TXRVDQMSXQKAPG-UHFFFAOYSA-N2,3,5,6-Tetrachloroterephthalonitrilep-TCPN
Show more names
TetrachloroterephthaTetrachlorobenzonitriletetrachloro-p-phthalodinitrilTETRACHLOROTERTPHTHALONITRILEN#Cc1c(Cl)c(Cl)c(C#N)c(Cl)c1ClTetrachloro Terephthaloyl nitrile
1,4-Benzenedicarbonitrile, 2,3,5,6-tetrachloro-p-Tetrachlorophthalodinitrile2,3,5,6-tetrachlorobenzene-1,4-dicarbonitrile2,3,5,6-tetrachloro-1,4-benzenedicarbonitrileMFCD00059583Perchloroterephthalonitrile1,4-dicyano-2,3,5,6-tetra-chloro-benzeneTetrachloro-p-dicyanobenzene
Database identifiers
- CAS
1897-41-2- PubChem CID
- 74694
- DTXSID
DTXSID30172385- ChEMBL
CHEMBL3248222- EC Number
- 401-550-8、629-242-0
- Nikkaji
- J35.441D
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 47.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 266
Physicochemical properties
- Melting point
- 308 · 308-312 °C(lit.)
- Boiling point
- 370.1 · 370.1±42.0 °C(Predicted)
- Density
- 1.71 · 1.71±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO, Methanol (Slightly)
- form
- powder to crystal
- color
- White to Light yellow to Light orange
- InChI
- InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11
- InChIKey
- TXRVDQMSXQKAPG-UHFFFAOYSA-N
- SMILES
- C1(C#N)=C(Cl)C(Cl)=C(C#N)C(Cl)=C1Cl
- CAS DataBase Reference
- 1897 · 1897-41-2(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1-2
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
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
Warning
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Warning
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
REACH registered substance: 1,4-dicyano-2,3,5,6-tetra-chloro-benzene (EC: 401-550-8)
Tetrachloroterephthalonitrile: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and Categories
Skin Sens. 1 (100%)
Skin Sens. 1 (100%)
Skin sensitisation - category 1
Skin Sens. 1
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 1
- rtecs
- TI8275000
- ridadr
- 3077
- hs_code
- 2926.90.4801
- risk_code
- 43-53-50/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xi,N
Chemistry & industry
Applications
UsesTetrachloroterephthalonitrile may be used to synthesize 2-aminotrifluoroterephthalonitriles.
General DescriptionTetrachloroterephthalonitrile (TCTPN), a dinitrile derivative, is an isomer of chloranil. The halogen bond of TCTPN has been studied using 35Cl solid-state NMR.
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Related reactions
1 records
Compound notes
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