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CAS Number: 33898-90-7
3-oxo-3-(thiophen-2-yl)propanenitrile

Structure

 3-oxo-3-(thiophen-2-yl)propanenitrile
Name: 3-oxo-3-(thiophen-2-yl)propanenitrile
Synonyms:
General Information
Product Number: 33898907

CAS Registry Number 33898-90-7
Name:
2-?Thiophenepropanenitr?ile, β-?oxo-
2-Thiophenepropionitrile, β-oxo- (8CI)
β-Oxo-2-thiophenepropanenitrile
2-(2-Thenoyl)acetonitrile
2-(Cyanoacetyl)thiophene
2-Thenoylacetonitrile

 

Chemical Formula: C7H5NOS
Exact Mass: 151.01
Molecular Weight: 151.19
m/z: 151.01 (100.0%), 152.01 (8.8%), 153.00 (4.5%)

 

InChI:InChI=1S/C7H5NOS/c8-4-3-6(9)7-2-1-5-10-7/h1-2,5H,3H2

InChI Key:XWWUQBHVRILEPB-UHFFFAOYSA-N

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

 

Thermal Properties Value Condition Note
Melting Point 136-137 °C   (4)CAS
Melting Point 135-136 °C   (5)IC
Melting Point 112-115 °C   (6)CAS
Melting Point 112-114 °C Solv: benzene (71-43-2) (2)CAS

Specification

98%
References
  1. (2) Al-Qalaf, Fawzia; Molecules 2009, V14(1), P78-88 CAPLUS
  2. (4) Emerson, Wm. S.; Journal of Organic Chemistry 1948, V13, P722-8 CAPLUS
  3. (5) Ridge, David N.; Journal of Medicinal Chemistry 1979, V22(11), P1385-9 CAPLUS
  4. (6) Puterova, Zita; Tetrahedron 2008, V64(49), P11262-11269 CAPLUS
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