≥95% 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 | CCCCNC1=CC(=C(C=C1[N+](=O)[O-])Br)F |
|---|---|
| IUPAC Name | 4-bromo-N-butyl-5-fluoro-2-nitroaniline |
| InChIKey | MADGKUFFNLQJMI-UHFFFAOYSA-N |
| INCHI | 1S/C10H12BrFN2O2/c1-2-3-4-13-9-6-8(12)7(11)5-10(9)14(15)16/h5-6,13H,2-4H2,1H3 |
| Isomeric SMILES | CCCCNC1=CC(=C(C=C1[N+](=O)[O-])Br)F |
| PubChem CID | 53216252 |
| Molecular Weight | 291.1 |
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 | Aniline and substituted anilines Phenylalkylamines Nitroaromatic compounds Secondary alkylarylamines Bromobenzenes Fluorobenzenes Aryl bromides Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic salts Hydrocarbon derivatives Organic zwitterions Organobromides Organofluorides Organic oxides Organopnictogen compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Phenylalkylamine - Bromobenzene - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl halide - Aryl bromide - Aryl fluoride - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organobromide - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organofluoride - Organonitrogen compound - Organopnictogen compound - Organic salt - Organic zwitterion - 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 | 291.120 g/mol |
|---|---|
| XLogP3 | 4.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 290.007 Da |
| Monoisotopic Mass | 290.007 Da |
| Topological Polar Surface Area | 57.900 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 237.000 |
| 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 |
