Basic information
- CAS
84653-70-3- Standard SMILES
N#CC(C#N)=Cc1ccc([N+](=O)[O-])s1- InChIKey
WXXTURWZZJSFKU-UHFFFAOYSA-N- Molecular formula
- C8H3N3O2S
- Average molar mass
- 205.2 g/mol
- Monoisotopic mass
- 204.99459752
Names & identifiers
- Preferred name
- 2-[(5-Nitrothiophen-2-yl)methylidene]propanedinitrile
- IUPAC
- 2-[(5-nitrothiophen-2-yl)methylidene]propanedinitrile
- English name
- 2-[(5-nitrothiophen-2-yl)methylidene]propanedinitrile
- Molecular formula
- C8H3N3O2S
- Molecular weight
- 205.19
Names & synonyms
2-[(5-nitrothiophen-2-yl)methylidene]propanedinitrile84653-70-3ZINC95632AE-641/00676027NSC5064702-((5-NITRO-2-THIENYL)METHYLENE)MALONONITRILESCHEMBL11448652WXXTURWZZJSFKU-UHFFFAOYSA-DTXSID90306664CCG-50155MFCD00175460NSC178901
Show more names
[(5-nitro-2-thienyl)methylene]malononitrilePropanedinitrile, 2-[(5-nitro-2-thienyl)methylene]-
STK005021ZINC00095632AKOS000485420NSC-178901NSC-506470ST036288ZINC000000095632N#CC(=Cc1ccc(s1)(N+)(=O)(O))C#N
Database identifiers
- CAS
84653-70-3- PubChem CID
- 301433
- DTXSID
DTXSID90306664- EC Number
- 121-858-3
- Nikkaji
- J1.208.025E
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 349
Physicochemical properties
- Melting point
- 149 °C · 149 °C
- Boiling point
- 397.9 · 397.9±42.0 °C(Predicted)
- Density
- 1.522 · 1.522±0.06 g/cm3(Predicted)
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Suppliers1 total
Alinda Chemical Ltd.+7 (495) 672-17-08 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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