| CAS Number | 97655-14-6 |
| Catalog Number | AG00IJYY(AGN-PC-03E732) |
| Chemical Name | 2-(5-Methoxy-4-methyl-2-nitrophenyl)acetonitrile |
| IUPAC Name | 2-(5-methoxy-4-methyl-2-nitrophenyl)acetonitrile |
| InChI | InChI=1S/C10H10N2O3/c1-7-5-9(12(13)14)8(3-4-11)6-10(7)15-2/h5-6H,3H2,1-2H3 |
| InChI Key | QDEXOWJAFUXQEB-UHFFFAOYSA-N |
| MDL Number | MFCD11848551 |
| Molecular Formula | C10H10N2O3 |
| Molecular Weight | 206.1980 |
| SMILES | COC1=C(C)C=C(C(CC#N)=C1)[N+]([O-])=O |
| Synonyms | 2-(5-METHOXY-4-METHYL-2-NITROPHENYL)ACETONITRILE,
97655-14-6,
5-methoxy-4-methyl-2-nitribenzeneacetonitrile,
SCHEMBL188196,
QDEXOWJAFUXQEB-UHFFFAOYSA-N,
MFCD11848551,
ZINC113277511,
AS-43225,
SC-35882,
(5-Methoxy-4-methyl-2-nitrophenyl)acetonitrile,
|
| Complexity | 278 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 206.069g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 206.201g/mol |
| Monoisotopic Mass | 206.069g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 78.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
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Certificate of Analysis
Lot Number