3-(2-Oxo-1(2H)-quinoxalinyl)propanenitrile
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Basic information
- CAS
27219-40-5- Standard SMILES
N#CCCn1c(=O)cnc2ccccc21- InChIKey
YDLSGAAGRFUWMP-UHFFFAOYSA-N- Molecular formula
- C11H9N3O
- Average molar mass
- 199.21 g/mol
- Monoisotopic mass
- 199.07456192
Names & identifiers
- Preferred name
- 3-(2-Oxo-1(2H)-quinoxalinyl)propanenitrile
- IUPAC
- 3-(2-oxoquinoxalin-1-yl)propanenitrile
- English name
- 3-(2-oxoquinoxalin-1(2H)-yl)propanenitrile
- Molecular formula
- C11H9N3O
- Molecular weight
- 199.21
Names & synonyms
27219-40-53-(2-OXO-1(2H)-QUINOXALINYL)PROPANENITRILERefChem:491267644-978-23-(2-oxoquinoxalin-1(2H)-yl)propanenitrile3-(2-oxo-1,2-dihydroquinoxalin-1-yl)propanenitrile3-(2-oxoquinoxalin-1-yl)propanenitrileAKOS000171864Z543359451(2H)-Quinoxalinepropanenitrile, 2-oxo-
Database identifiers
- CAS
27219-40-5- PubChem CID
- 3714972
- EC Number
- 644-978-2
Properties
Computed structural propertiesFilling in
- XLogP
- 0.5
- Topological polar surface area
- 56.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 328
Physicochemical properties
- Boiling point
- 420.5 · 420.5±47.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- -0.52 · -0.52±0.70(Predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 319 · H319-H301
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-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, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H319-H301
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-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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