| CAS Number | 119713-11-0 |
| Catalog Number | AG01A05K(AGN-PC-000LWE) |
| Chemical Name | 2-(3-Methyl-4-nitrophenyl)acetonitrile |
| IUPAC Name | 2-(3-methyl-4-nitrophenyl)acetonitrile |
| InChI | InChI=1S/C9H8N2O2/c1-7-6-8(4-5-10)2-3-9(7)11(12)13/h2-3,6H,4H2,1H3 |
| InChI Key | TZKDDKCXHPQTSC-UHFFFAOYSA-N |
| MDL Number | MFCD18291976 |
| Molecular Formula | C9H8N2O2 |
| Molecular Weight | 176.1720 |
| SMILES | CC1=C([N+]([O-])=O)C=CC(CC#N)=C1 |
| Synonyms | 2-(3-methyl-4-nitrophenyl)acetonitrile,
119713-11-0,
SCHEMBL1829547,
TZKDDKCXHPQTSC-UHFFFAOYSA-N,
ZINC34236414,
(3-methyl-4-nitrophenyl)acetonitrile,
AKOS012506517,
MCULE-3589923598,
NE20995,
(3-methyl-4-nitro-phenyl)-acetonitrile,
Benzeneacetonitrile, 3-methyl-4-nitro-,
Z1421528827,
4-nitro-3-methylbenzyl cyanide,
|
| 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 | 1.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number