2,5-Diamino-3,4-dicyanothiophene
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Basic information
- CAS
17989-89-8- Standard SMILES
N#Cc1c(N)sc(N)c1C#N- InChIKey
TXCXJWUMYTXWMR-UHFFFAOYSA-N- Molecular formula
- C6H4N4S
- Average molar mass
- 164.19 g/mol
- Monoisotopic mass
- 164.01566732
Names & identifiers
- Preferred name
- 2,5-Diamino-3,4-dicyanothiophene
- IUPAC
- 2,5-diaminothiophene-3,4-dicarbonitrile
- English name
- 2,5-DIAMINO-3,4-DICYANOTHIOPHENE
- Molecular formula
- C6H4N4S
- Molecular weight
- 164.19
Names & synonyms
17989-89-82,5-Diamino-3,4-dicyanothiophene2,5-Diamino-3,4-thiophenedicarbonitrile3,4-Thiophenedicarbonitrile, 2,5-diamino-D9WCL6JS3ZNSC 409127BRN 0145523NSC-409127DTXSID401708775-18-12-00287 (Beilstein Handbook Reference)RefChem:444204DTXCID8093368
Show more names
631-482-62,5-diaminothiophene-3,4-dicarbonitrileMFCD00512774NSC4091272,4-dicyanothiopheneDIAMINOTHIOPHENE-3,4-DICARBONITRILEC6H4N4S2,5-diamino-thiophene-3,4-dicarbonitrile
Database identifiers
- CAS
17989-89-8- PubChem CID
- 101381
- DTXSID
DTXSID40170877- UNII
- D9WCL6JS3Z
- EC Number
- 631-482-6
- Nikkaji
- J48.866F
Properties
Computed structural propertiesFilling in
- XLogP
- 1.4
- Topological polar surface area
- 128 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 220
Physicochemical properties
- Melting point
- 242 · 242-246 °C(Solv: N,N-dimethylformamide (68-12-2))
- Boiling point
- 558.3 · 558.3±50.0 °C(Predicted)
- Density
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- pka
- -0.52 · -0.52±0.10(Predicted)
- FDA UNII
- 9 WCL6JS3Z · D9WCL6JS3Z
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H319-H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- HS Code
- 2934999090 · 2934999090
- Toxicity
- 50 · mouse,LD50,intravenous,180mg/kg (180mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03074,
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
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.5%)
Safety data
- hs_code
- 2934999090
- Toxicity
- mouse,LD50,intravenous,180mg/kg (180mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03074,
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H335-H319-H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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Related reactions
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Compound notes
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