3-Phenyl-2-propynenitrile - CAS 935-02-4
Catalog: |
BB040946 |
Product Name: |
3-Phenyl-2-propynenitrile |
CAS: |
935-02-4 |
Synonyms: |
3-phenylprop-2-ynenitrile |
IUPAC Name: | 3-phenylprop-2-ynenitrile |
Description: | 3-Phenyl-2-propynenitrile (CAS# 935-02-4) is a useful research chemical. |
Molecular Weight: | 127.14 |
Molecular Formula: | C9H5N |
Canonical SMILES: | C1=CC=C(C=C1)C#CC#N |
InChI: | InChI=1S/C9H5N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H |
InChI Key: | IYXVSRXFGYDNEV-UHFFFAOYSA-N |
Boiling Point: | 215.8 ℃ at 760 mmHg |
Density: | 1.09 g/cm3 |
Storage: | Inert atmosphere, 2-8 ℃ |
MDL: | MFCD19300770 |
LogP: | 1.56168 |
GHS Hazard Statement: | H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P301+P310, P321, P330, P405, and P501 |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
21992333 | 20111007 | Coalescence of 3-phenyl-propynenitrile on Cu(111) into interlocking pinwheel chains | The Journal of chemical physics |
19757851 | 20091015 | DFT study on the mechanisms of stereoselective C2-vinylation of 1-substituted imidazoles with 3-phenyl-2-propynenitrile | The journal of physical chemistry. A |
18925782 | 20081121 | Stereoselective C(2)-vinylation of 1-substituted imidazoles with 3-phenyl-2-propynenitrile | The Journal of organic chemistry |
Complexity: | 201 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 127.042199164 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 127.042199164 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 23.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.2 |
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