| CAS Number | 65211-56-5 |
| Catalog Number | AG01ABH5(AGN-PC-0NEWGM) |
| Chemical Name | 2-(Prop-2-yn-1-yloxy)benzonitrile |
| IUPAC Name | 2-prop-2-ynoxybenzonitrile |
| InChI | InChI=1S/C10H7NO/c1-2-7-12-10-6-4-3-5-9(10)8-11/h1,3-6H,7H2 |
| InChI Key | NUSJHOMNCFIHFI-UHFFFAOYSA-N |
| MDL Number | MFCD09933306 |
| Molecular Formula | C10H7NO |
| Molecular Weight | 157.1687 |
| SMILES | N#CC1=CC=CC=C1OCC#C |
| Synonyms | 2-(prop-2-yn-1-yloxy)benzonitrile,
65211-56-5,
2-(Propargyloxy)benzonitrile,
AC1Q286Y,
SCHEMBL10577545,
CTK1I3236,
DTXSID30452912,
Benzonitrile, 2-(2-propynyloxy)-,
ZINC19437468,
AKOS000174962,
MCULE-7106713002,
NE43102,
EN300-71617,
2-prop-2-ynoxybenzonitrile,
CID11040948,
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| Complexity | 229 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 157.053g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 157.172g/mol |
| Monoisotopic Mass | 157.053g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 33A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
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Certificate of Analysis
Lot Number