| CAS Number | 1202858-65-8 |
| Catalog Number | AG01FR0R(AGN-PC-0C0AO6) |
| Chemical Name | 2-Bromo-4-Methyl-5-Nitrobenzonitrile |
| IUPAC Name | 2-bromo-4-methyl-5-nitrobenzonitrile |
| InChI | InChI=1S/C8H5BrN2O2/c1-5-2-7(9)6(4-10)3-8(5)11(12)13/h2-3H,1H3 |
| InChI Key | SQUUGFCETPITLP-UHFFFAOYSA-N |
| MDL Number | MFCD28745272 |
| Molecular Formula | C8H5BrN2O2 |
| Molecular Weight | 241.0415 |
| SMILES | N#CC1=CC([N+]([O-])=O)=C(C)C=C1Br |
| Synonyms | 2-bromo-4-methyl-5-nitrobenzonitrile,
1202858-65-8,
SCHEMBL1343685,
SQUUGFCETPITLP-UHFFFAOYSA-N,
ZINC115915473,
2-bromo-4-methyl-5-nitro-benzonitrile,
DB-111944,
|
| Complexity | 255 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 239.95344g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 241.04g/mol |
| Monoisotopic Mass | 239.95344g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 69.6Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number