| CAS Number | 1420800-18-5 |
| Catalog Number | AG009X3R(AGN-PC-0WAA31) |
| Chemical Name | 4-Bromo-2-nitrobenzene-1,3-diamine |
| IUPAC Name | 4-bromo-2-nitrobenzene-1,3-diamine |
| InChI | InChI=1S/C6H6BrN3O2/c7-3-1-2-4(8)6(5(3)9)10(11)12/h1-2H,8-9H2 |
| InChI Key | AETWZHQHNSBJHG-UHFFFAOYSA-N |
| MDL Number | MFCD22689085 |
| Molecular Formula | C6H6BrN3O2 |
| Molecular Weight | 232.0347 |
| SMILES | [O-][N+](=O)c1c(N)ccc(c1N)Br |
| Synonyms | 4-Bromo-2-nitrobenzene-1,3-diamine,
1420800-18-5,
ZINC95217843,
V3142,
C6H6BrN3O2,
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| Complexity | 184 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 230.964g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 232.037g/mol |
| Monoisotopic Mass | 230.964g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 97.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
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