Basic information
- CAS
36937-90-3- Standard SMILES
N#CC(C#N)=Cc1cccc(C(F)(F)F)c1- InChIKey
IAGXCFRBKLIQIR-UHFFFAOYSA-N- Molecular formula
- C11H5F3N2
- Average molar mass
- 222.17 g/mol
- Monoisotopic mass
- 222.04048265
Names & identifiers
- Preferred name
- Malononitrile, (3-trifluoromethylbenzylidene)-
- IUPAC
- 2-[[3-(trifluoromethyl)phenyl]methylidene]propanedinitrile
- English name
- 2-(3-Trifluorobenzylidene)-malononitrile
- Molecular formula
- C11H5F3N2
- Molecular weight
- 222.17
Names & synonyms
36937-90-3MALONONITRILE, (3-TRIFLUOROMETHYLBENZYLIDENE)-BRN 19670773-(Trifluoromethyl)benzylidenemalononitrileDTXSID50190425RefChem:351867DTXCID601129162-(3-Trifluorobenzylidene)-malononitrile3-(Trifluoromethyl)benzalmalononitrile2-[[3-(trifluoromethyl)phenyl]methylidene]propanedinitrileMFCD008116062-{[3-(trifluoromethyl)phenyl]methylidene}propanedinitrile
Show more names
RARECHEM AL BX 00722-[[3-(Trifluoromethyl)phenyl]methylene]propanedinitrilePropanedinitrile, 2-[[3-(trifluoromethyl)phenyl]methylene]-
SCHEMBL8103435IAGXCFRBKLIQIR-UHFFFAOYSA-NSBB096281AKOS001112181H27869SR-01000203316A1-00314SR-01000203316-1
Database identifiers
- CAS
36937-90-3- PubChem CID
- 37582
- DTXSID
DTXSID50190425- Nikkaji
- J147.663G
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 47.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 359
Physicochemical properties
- Boiling point
- 302 · 302.0±37.0 °C(Predicted)
- Density
- 1.33 · 1.330±0.06 g/cm3(Predicted)
- Hazard Codes
- Xi
- Hazard Note
- Irritant
- HS Code
- 2926907090 · 2926907090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2926907090
- hazard_code
- Xi
- hazard_note
- Irritant
Chemistry & industry
Suppliers1 total
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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