Benzoylacetonitrile
Synonym(s):β-Oxohydrocinnamonitrile
- CAS NO.：614-16-4
- Empirical Formula: C9H7NO
- Molecular Weight: 145.16
- MDL number: MFCD00001942
- EINECS: 210-369-1
- SAFETY DATA SHEET (SDS)
- Update Date: 2023-05-04 17:34:40
What is Benzoylacetonitrile?
Chemical properties
LIGHT YELLOW TO YELLOW-BROWN CRYSTALLINE POWDER
The Uses of Benzoylacetonitrile
Benzoylacetonitrile can be used as a building block for the preparation of 4H-pyrans, 2-pyridones, furans and carbocyclics
The Uses of Benzoylacetonitrile
Benzoylacetonitrile is used to produce 2-benzoyl-3-furan-2-yl-acrylonitrile. It is also used in the synthesis of substituted naphtho[1,8-bc]pyrans and as building block in the preparation of 4H-pyrans, 2-pyridones, furans and carbocyclics. It is an active methylene compound, useful in heterocyclic synthesis, e.g. polyfunctional pyridines and pyrimidines.
Definition
ChEBI: Benzoylacetonitrile is a beta-ketonitrile and an aromatic ketone. It is functionally related to a benzoic acid.
Synthesis Reference(s)
The Journal of Organic Chemistry, 54, p. 4229, 1989 DOI: 10.1021/jo00278a047
Synthesis, p. 308, 1983
Tetrahedron, 49, p. 5091, 1993 DOI: 10.1016/S0040-4020(01)81874-3
Properties of Benzoylacetonitrile
| Melting point: | 82-83 °C (lit.) |
| Boiling point: | 160 °C/10 mmHg (lit.) |
| Density | 1.1555 (rough estimate) |
| refractive index | 1.4500 (estimate) |
| Flash point: | 159-160°C/10mm |
| storage temp. | Keep in dark place,Sealed in dry,Room Temperature |
| solubility | Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly) |
| form | Solid |
| pka | 7.78±0.10(Predicted) |
| color | Yellow to Dark Beige |
| Water Solubility | slightly soluble |
| BRN | 386745 |
| Exposure limits | NIOSH: IDLH 25 mg/m3 |
| CAS DataBase Reference | 614-16-4(CAS DataBase Reference) |
| NIST Chemistry Reference | «alpha»-Cyanoacetophenone(614-16-4) |
| EPA Substance Registry System | Benzenepropanenitrile, .beta.-oxo- (614-16-4) |
Safety information for Benzoylacetonitrile
| Signal word | Warning |
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P280:Wear protective gloves/protective clothing/eye protection/face protection. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
Computed Descriptors for Benzoylacetonitrile
| InChIKey | ZJRCIQAMTAINCB-UHFFFAOYSA-N |
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