| CAS Number | 1420800-36-7 |
| Catalog Number | AG009X3M(AGN-PC-0WA873) |
| Chemical Name | 3-Bromo-4-(methylamino)-5-nitrobenzonitrile |
| IUPAC Name | 3-bromo-4-(methylamino)-5-nitrobenzonitrile |
| InChI | InChI=1S/C8H6BrN3O2/c1-11-8-6(9)2-5(4-10)3-7(8)12(13)14/h2-3,11H,1H3 |
| InChI Key | QDQCZTLDQOWPIB-UHFFFAOYSA-N |
| MDL Number | MFCD22689128 |
| Molecular Formula | C8H6BrN3O2 |
| Molecular Weight | 256.0561 |
| SMILES | CNc1c(Br)cc(cc1[N+](=O)[O-])C#N |
| Synonyms | 3-BROMO-4-(METHYLAMINO)-5-NITROBENZONITRILE,
1420800-36-7,
KM5702,
ZINC95496059,
AKOS026673336,
V3159,
C8H6BrN3O2,
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| Complexity | 270 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 254.964g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 256.059g/mol |
| Monoisotopic Mass | 254.964g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 81.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number