3-(1-Benzofuran-2-yl)-3-oxopropanenitrile
Basic information
- CAS
5149-69-9- Standard SMILES
N#CCC(=O)c1cc2ccccc2o1- InChIKey
GCABLKFGYPIVFC-UHFFFAOYSA-N- Molecular formula
- C11H7NO2
- Average molar mass
- 185.18 g/mol
- Monoisotopic mass
- 185.04767847
Names & identifiers
- Preferred name
- 3-(1-Benzofuran-2-yl)-3-oxopropanenitrile
- IUPAC
- 3-(1-benzofuran-2-yl)-3-oxopropanenitrile
- English name
- 2-cyanoacetylcoumarone
- Molecular formula
- C11H7NO2
- Molecular weight
- 185.18
Names & synonyms
3-(1-benzofuran-2-yl)-3-oxopropanenitrilebeta-Oxo-2-benzofuranpropanenitrileRefChem:489430888-634-15149-69-92-Cyanoacetylcoumarone3-(Benzofuran-2-yl)-3-oxopropanenitrileBENZOFURAN, 2-CYANOACETYL-MFCD00047286USAF KF-42-Benzo-furanacetonitrileBRN 0146419
Show more names
2-cyanoacetyl-benzofura2-(Cyanoacetyl)benzofuranω-Cyano-2-acetylcoumaroneβ-Oxo-2-benzofuranpropionitrileβ-Oxo-2-benzofuranpropanenitrilebeta-oxo-2-benzofuranpropionitril2-Benzofuranpropanenitrile,β-oxo-
2-Benzofuranpropanenitrile,b-oxo-2-Benzofuranpropionitrile, beta-oxo-2-Benzofuranpropanenitrile, beta-oxo-cyanoacetylcoumarone4-18-00-05598 (Beilstein Handbook Reference)SCHEMBL136089-Oxo-2-benzofuranpropanenitrileDTXSID70199470
Database identifiers
- CAS
5149-69-9- PubChem CID
- 21232
- DTXSID
DTXSID70199470- EC Number
- 888-634-1
- Nikkaji
- J15.120C
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 54 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 278
Physicochemical properties
- Melting point
- 149 · 149-151°
- Boiling point
- 365.1 · 365.1±22.0 °C(Predicted)
- Density
- 1.253 · 1.253±0.06 g/cm3(Predicted)
- pka
- 7.24 · 7.24±0.30(Predicted)
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
- HazardClass
- IRRITANT
- HS Code
- 29321900 · 29321900
- Toxicity
- 3200 mg/kg · LDLo orl-rat: 3200 mg/kg KODAK* -,-,71
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, 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. 4 (100%)
Safety data
- hs_code
- 29321900
- Toxicity
- LDLo orl-rat: 3200 mg/kg KODAK* -,-,71
- risk_code
- 36/37/38
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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