| CAS Number | 543683-45-0 |
| Catalog Number | AG01B8M5(AGN-PC-0438LU) |
| Chemical Name | 2-(2-Methyl-4-nitrophenyl)acetonitrile |
| IUPAC Name | 2-(2-methyl-4-nitrophenyl)acetonitrile |
| InChI | InChI=1S/C9H8N2O2/c1-7-6-9(11(12)13)3-2-8(7)4-5-10/h2-3,6H,4H2,1H3 |
| InChI Key | OUQQDRKIUQLOOI-UHFFFAOYSA-N |
| MDL Number | MFCD18291973 |
| Molecular Formula | C9H8N2O2 |
| Molecular Weight | 176.1720 |
| SMILES | CC1=C(CC#N)C=CC([N+]([O-])=O)=C1 |
| Synonyms | 2-(2-methyl-4-nitrophenyl)acetonitrile,
543683-45-0,
2-Methyl-4-nitrophenyl acetonitrile,
SCHEMBL2817314,
OUQQDRKIUQLOOI-UHFFFAOYSA-N,
ZINC63046434,
(2-methyl-4-nitrophenyl)acetonitrile,
AKOS006176071,
(2-methyl-4-nitro-phenyl)-acetonitrile,
Z2009851707,
|
| Complexity | 238 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 176.059g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 176.175g/mol |
| Monoisotopic Mass | 176.059g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 69.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
Lot Number