4,4-Dimethyl-3-oxopentanenitrile - CAS 59997-51-2
Catalog: |
BB030571 |
Product Name: |
4,4-Dimethyl-3-oxopentanenitrile |
CAS: |
59997-51-2 |
Synonyms: |
4,4-dimethyl-3-oxopentanenitrile |
IUPAC Name: | 4,4-dimethyl-3-oxopentanenitrile |
Description: | 4,4-Dimethyl-3-oxopentanenitrile reacts with (E)-N-methyl-1-(methylthio)-2-nitroethen-1-amine to synthesize 13 new compounds which possessed photophysical properties. |
Molecular Weight: | 125.17 |
Molecular Formula: | C7H11NO |
Canonical SMILES: | CC(C)(C)C(=O)CC#N |
InChI: | InChI=1S/C7H11NO/c1-7(2,3)6(9)4-5-8/h4H2,1-3H3 |
InChI Key: | MXZMACXOMZKYHJ-UHFFFAOYSA-N |
Boiling Point: | 236 °C at 760 mmHg |
Density: | 0.929 g/cm3 |
MDL: | MFCD00010208 |
LogP: | 1.51528 |
GHS Hazard Statement: | H301 (92.39%): Toxic if swallowed [Danger Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P273, P280, P301+P310, P302+P352, P304+P312, P304+P340, P312, P321, P322, P330, P363, P405, and P501 |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
22127639 | 20120201 | Synthesis of polyfunctionalized acrylates via one-pot reactions of arylamines, methyl propiolate, aromatic aldehydes, and active methylene compounds | Molecular diversity |
Complexity: | 156 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 125.084063974 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 125.084063974 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 40.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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