3-Oxo-3-(2-thienyl)propionitrile - CAS 33898-90-7
Catalog: |
BB021888 |
Product Name: |
3-Oxo-3-(2-thienyl)propionitrile |
CAS: |
33898-90-7 |
Synonyms: |
3-oxo-3-thiophen-2-ylpropanenitrile |
IUPAC Name: | 3-oxo-3-thiophen-2-ylpropanenitrile |
Description: | 3-Oxo-3-(2-thienyl)propionitrile (CAS# 33898-90-7) is a compound useful in organic synthesis. |
Molecular Weight: | 151.19 |
Molecular Formula: | C7H5NOS |
Canonical SMILES: | C1=CSC(=C1)C(=O)CC#N |
InChI: | InChI=1S/C7H5NOS/c8-4-3-6(9)7-2-1-5-10-7/h1-2,5H,3H2 |
InChI Key: | XWWUQBHVRILEPB-UHFFFAOYSA-N |
Boiling Point: | 338.3 °C at 760 mmHg |
Density: | 1.256 g/cm3 |
Appearance: | Solid |
MDL: | MFCD00052586 |
LogP: | 1.84448 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P280, P301+P312, P305+P351+P338, P310, P330, and P501 |
Signal Word: | Danger |
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Complexity: | 181 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 151.00918496 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 151.00918496 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 69.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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