| CAS Number | 13328-80-8 |
| Catalog Number | AG01A4UD(AGN-PC-05W648) |
| Chemical Name | 3,4-Dihydro-1h-2-benzopyran-1-carbonitrile |
| IUPAC Name | 3,4-dihydro-1H-isochromene-1-carbonitrile |
| InChI | InChI=1S/C10H9NO/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-4,10H,5-6H2 |
| InChI Key | ARLGORVIXMZQDV-UHFFFAOYSA-N |
| MDL Number | MFCD00457644 |
| Molecular Formula | C10H9NO |
| Molecular Weight | 159.1846 |
| SMILES | N#CC1C2=CC=CC=C2CCO1 |
| Synonyms | Isochroman-1-carbonitrile,
3,4-dihydro-1H-2-benzopyran-1-carbonitrile,
13328-80-8,
AKOS006227679,
NE11507,
|
| Complexity | 205 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 159.068g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 159.188g/mol |
| Monoisotopic Mass | 159.068g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 33A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
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Certificate of Analysis
Lot Number