4-Amino-1-phenyl-3-cyclohexene-1,3-dicarbonitrile
Basic information
- CAS
127581-23-1- Standard SMILES
N#CC1=C(N)CCC(C#N)(c2ccccc2)C1- InChIKey
VSISRXTWVKPZMI-UHFFFAOYSA-N- Molecular formula
- C14H13N3
- Average molar mass
- 223.27 g/mol
- Monoisotopic mass
- 223.11094743
Names & identifiers
- Preferred name
- 4-Amino-1-phenyl-3-cyclohexene-1,3-dicarbonitrile
- IUPAC
- 4-amino-1-phenylcyclohex-3-ene-1,3-dicarbonitrile
- English name
- 4-amino-1-phenylcyclohex-3-ene-1,3-dicarbonitrile
- Molecular formula
- C14H13N3
- Molecular weight
- 223.27
Names & synonyms
4-Amino-1-phenyl-3-cyclohexene-1,3-dicarbonitrileRefChem:517493127581-23-1653-725-5NSC2099244-amino-1-phenylcyclohex-3-ene-1,3-dicarbonitrileAKOS024323740NSC-209924ST504445314-amino-1-phenyl-cyclohex-3-ene-1,3-dicarbonitrile3-Cyclohexene-1,3-dicarbonitrile, 4-amino-1-phenyl-
Database identifiers
- CAS
127581-23-1- PubChem CID
- 308407
- EC Number
- 653-725-5
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 73.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 425
Physicochemical properties
- Boiling point
- 496.5 · 496.5±45.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- pka
- 5.93 · 5.93±0.40(Predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501
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]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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