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CAS Number: 5149-69-9
3-(benzofuran-2-yl)-3-oxopropanenitrile

Structure

 3-(benzofuran-2-yl)-3-oxopropanenitrile
Name: 3-(benzofuran-2-yl)-3-oxopropanenitrile
Synonyms:
General Information
Product Number: 5149699

CAS Registry Number 5149-69-9
Name:
2-?Benzofuranpropanenit?rile, β-?oxo-
2-Benzofuranpropionitrile, β-oxo- (6CI,7CI,8CI)
2-(Cyanoacetyl)benzofuran
2-(Cyanoacetyl)coumarone
3-(Benzofuran-2-yl)-3-oxopropanenitrile
3-Benzofuran-2-yl-3-oxopropionitrile

 

Chemical Formula: C11H7NO2
Exact Mass: 185.05
Molecular Weight: 185.18
m/z: 185.05 (100.0%), 186.05 (12.1%), 187.05 (1.1%)

 

InChI:InChI=1S/C11H7NO2/c12-6-5-9(13)11-7-8-3-1-2-4-10(8)14-11/h1-4,7H,5H2

InChI Key:GCABLKFGYPIVFC-UHFFFAOYSA-N

Canonical SMILES:C1=CC=C2C(=C1)C=C(O2)C(=O)CC#N

 

Thermal Properties Value Condition Note
Melting Point 148.5 °C   (1)CAS
Melting Point 148 °C Solv: acetone (67-64-1) (2)CAS
Melting Point 144-145 °C   (3)CAS
Melting Point See full text   (4)CAS

Specification

98%
References
  1. (1) Burger, Alfred; Journal of the American Chemical Society 1945, V67, P566-9 CAPLUS
  2. (2) Burgaz, E. Vildan; Tetrahedron 2007, V63(30), P7229-7239 CAPLUS
  3. (3) Solov'eva, I. A.; Zhurnal Obshchei Khimii 1951, V21, P765-7 CAPLUS
  4. (4) Boes, Otto; DE 1052238 1959 CAPLUS
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