| CAS Number | 90407-28-6 |
| Catalog Number | AG00H4JT(AGN-PC-00L84H) |
| Chemical Name | 2-Bromo-3-nitrobenzonitrile |
| IUPAC Name | 2-bromo-3-nitrobenzonitrile |
| InChI | InChI=1S/C7H3BrN2O2/c8-7-5(4-9)2-1-3-6(7)10(11)12/h1-3H |
| InChI Key | NPKQCTPNOSIKCZ-UHFFFAOYSA-N |
| MDL Number | MFCD18392274 |
| Molecular Formula | C7H3BrN2O2 |
| Molecular Weight | 227.0149 |
| SMILES | BrC1=C(C#N)C=CC=C1[N+](=O)[O-] |
| Synonyms | 2-Bromo-3-nitrobenzonitrile,
90407-28-6,
2-Bromo-3-nitro-benzonitrile,
SCHEMBL897703,
NPKQCTPNOSIKCZ-UHFFFAOYSA-N,
MFCD18392274,
ZINC114801863,
FCH1370439,
PS-10592,
AX8277412,
FT-0716601,
EN300-250018,
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| Complexity | 229 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 225.938g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 227.017g/mol |
| Monoisotopic Mass | 225.938g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 69.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number