1-(Dicyanomethylene)-3-iminoisoindoline
Basic information
- CAS
43002-19-3- Standard SMILES
N#CC(C#N)=C1N=C(N)c2ccccc21- InChIKey
BDXWTIVCFJPDDL-UHFFFAOYSA-N- Molecular formula
- C11H6N4
- Average molar mass
- 194.19 g/mol
- Monoisotopic mass
- 194.05924621
Names & identifiers
- Preferred name
- 1-(Dicyanomethylene)-3-iminoisoindoline
- IUPAC
- 2-(3-aminoisoindol-1-ylidene)propanedinitrile
- English name
- 1-(Dicyanomethylene)-3-iminoisoindoline
- Molecular formula
- C11H6N4
- Molecular weight
- 194.19
Names & synonyms
43002-19-31-(Dicyanomethylene)-3-iminoisoindolineDTXSID30345714RefChem:427609DTXCID80296787678-122-42-(3-Iminoisoindolin-1-ylidene)malononitrile2-(3-aminoisoindol-1-ylidene)propanedinitrile2-(3-Amino-1H-isoindol-1-ylidene)malononitrileMFCD00142610(3-Imino-1-isoindolinylidene)malononitrileSCHEMBL3144271
Show more names
Dicyanomethyleneiminoisoindoline1-(Dicyanomethylene)-3-iminoisoindoline>(3-Iminoisoindolin-1-ylidene)malononitrile1-(DICYANOMETHYLENE)-3-IMINOISOINDOLINE 98+%2-(3-Amino-1H-isoindole-1-ylidene)propanedinitrilePropanedinitrile, 2-(3-amino-1H-isoindol-1-ylidene)-2-(3-Imino-2,3-dihydro-1H-isoindole-1-ylidene)malononitrile
BDXWTIVCFJPDDL-UHFFFAOYSA-SB64723CS-0358607(3-Amino-1H-isoindol-1-ylidene)propanedinitrile2-(3-Imino-2,3-dihydro-1H-isoindol-1-ylidene)malononitrile #InChI=1/C11H6N4/c12-5-7(6-13)10-8-3-1-2-4-9(8)11(14)15-10/h1-4H,(H2,14,15)
Database identifiers
- CAS
43002-19-3- PubChem CID
- 606579
- DTXSID
DTXSID30345714- EC Number
- 678-122-4
- Nikkaji
- J256.518H
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 86 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 422
Physicochemical properties
- Melting point
- 220 °C · 220 °C(Solv: N,N-dimethylformamide (68-12-2))
- Boiling point
- 371.6 · 371.6±52.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- form
- powder to crystal
- pka
- -0.56 · -0.56±0.20(Predicted)
- color
- Light yellow to Yellow to Orange
- Symbol(GHS)
- 6 · GHS06,GHS07
- Signal word
- Danger
- Hazard statements
- 301 · H301+H311+H331-H315-H319
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
- RIDADR
- 3439 · 3439
- HS Code
- 2933.99 · 2933.99.9701
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
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
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, 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. 3 (100%)
Safety data
- ridadr
- 3439
- hs_code
- 2933.99.9701
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS07
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H301+H311+H331-H315-H319
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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