Isopropylidenemalononitrile
Basic information
- CAS
13166-10-4- Standard SMILES
CC(C)=C(C#N)C#N- InChIKey
NVBHWAQBDJEGEO-UHFFFAOYSA-N- Molecular formula
- C6H6N2
- Average molar mass
- 106.13 g/mol
- Monoisotopic mass
- 106.0530982
Names & identifiers
- Preferred name
- Isopropylidenemalononitrile
- IUPAC
- 2-propan-2-ylidenepropanedinitrile
- English name
- Isopropylidenemalononitrile
- Molecular formula
- C6H6N2
- Molecular weight
- 106.13
Names & synonyms
Isopropylidenemalononitrile13166-10-4DTXSID80336394RefChem:792251DTXCID30287483678-556-42-(propan-2-ylidene)propanedinitrile2-propan-2-ylidenepropanedinitrile2-(Propan-2-ylidene)malononitrileMFCD000825722-Isopropylidene-malononitrile1,1-Dicyano-2-methyl-1-propene
Show more names
Isopropylidenemalononitrile>2-Isopropylidene-malononitrile1-Methylethylidenemalononitrile(1-Methylethylidene)malononitrilePropanedinitrile, 2-(1-methylethylidene)-
Tetracyanathylen2-isopropylidenepropanedinitrilePropanedinitrile, (1-methylethylidene)-SCHEMBL24545821,1-dimethyl-2,2-dicyanoethene(Propan-2-ylidene)propanedinitrileAKOS0158384472-(1-Methylethylidene)malononitrile #
Database identifiers
- CAS
13166-10-4- PubChem CID
- 533473
- DTXSID
DTXSID80336394- EC Number
- 678-556-4
- Nikkaji
- J142.947G
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 47.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 183
Experimental & physicochemical properties
SpringerMaterials PropertiesCoriolis coupling
Physicochemical properties
- Boiling point
- 112 °C · 112°C 25mm
- Density
- 0.96 · 0.96
- refractive index
- 1.468 · 1.4680-1.4710
- Flash point
- 101 °C · 101°C
- storage temp.
- Refrigerator
- solubility
- soluble in Methanol
- form
- clear liquid
- color
- Colorless to Light yellow
- InChI
- InChI=1S/C6H6N2/c1-5(2)6(3-7)4-8/h1-2H3
- InChIKey
- NVBHWAQBDJEGEO-UHFFFAOYSA-N
- SMILES
- C(#N)/C(=C(\C)/C)/C#N
- Symbol(GHS)
- 6 · GHS06,GHS07
- Signal word
- Danger
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
- 3276
- hs_code
- 2926907090
- risk_code
- 23/24/25-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS07
- safety_code
- 25-36/37/39
- 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
1 records
Compound notes
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