≥96% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1=C(C=C(C(=C1[N+](=O)[O-])N)Br)C#N |
|---|---|
| IUPAC Name | 4-amino-3-bromo-5-nitrobenzonitrile |
| InChIKey | CXFJPTGXTQYIPO-UHFFFAOYSA-N |
| INCHI | 1S/C7H4BrN3O2/c8-5-1-4(3-9)2-6(7(5)10)11(12)13/h1-2H,10H2 |
| Isomeric SMILES | C1=C(C=C(C(=C1[N+](=O)[O-])N)Br)C#N |
| Molecular Weight | 242 |
| Reaxy-Rn | 20605887 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20605887&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Nitrobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrobenzenes |
| Alternative Parents | Nitroaromatic compounds Benzonitriles 2-bromoanilines Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Primary amines Organobromides Organic salts Organic oxides Hydrocarbon derivatives Organic cations |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzene - Nitroaromatic compound - Benzonitrile - Aniline or substituted anilines - 2-bromoaniline - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Organic nitro compound - C-nitro compound - Carbonitrile - Nitrile - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Organic salt - Amine - Hydrocarbon derivative - Organobromide - Organonitrogen compound - Primary amine - Cyanide - Organic oxide - Organic cation - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. |
| External Descriptors | Not available |
| Molecular Weight | 242.030 g/mol |
|---|---|
| XLogP3 | 2.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Exact Mass | 240.949 Da |
| Monoisotopic Mass | 240.949 Da |
| Topological Polar Surface Area | 95.600 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 256.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
