≥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 | C1=CC=C(C=C1)CNC2=CC(=C(C=C2[N+](=O)[O-])Br)F |
|---|---|
| IUPAC Name | N-benzyl-4-bromo-5-fluoro-2-nitroaniline |
| InChIKey | VYYWWISQACSPII-UHFFFAOYSA-N |
| INCHI | 1S/C13H10BrFN2O2/c14-10-6-13(17(18)19)12(7-11(10)15)16-8-9-4-2-1-3-5-9/h1-7,16H,8H2 |
| Isomeric SMILES | C1=CC=C(C=C1)CNC2=CC(=C(C=C2[N+](=O)[O-])Br)F |
| Molecular Weight | 325.1 |
| Reaxy-Rn | 30592134 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30592134&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 | Phenylmethylamines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylbenzamines |
| Alternative Parents | Nitrobenzenes Phenylalkylamines Aniline and substituted anilines Benzylamines Nitroaromatic compounds Secondary alkylarylamines Bromobenzenes Fluorobenzenes Aryl bromides Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organobromides Organofluorides Organopnictogen compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylbenzamine - Nitrobenzene - Benzylamine - Nitroaromatic compound - Aniline or substituted anilines - Phenylalkylamine - Bromobenzene - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aralkylamine - Aryl fluoride - Aryl halide - Aryl bromide - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxoazanium - Hydrocarbon derivative - Organohalogen compound - Organic oxygen compound - Organobromide - Organofluoride - Amine - Organic nitrogen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Organic zwitterion - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine. |
| External Descriptors | Not available |
| Molecular Weight | 325.130 g/mol |
|---|---|
| XLogP3 | 4.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 323.991 Da |
| Monoisotopic Mass | 323.991 Da |
| Topological Polar Surface Area | 57.900 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 308.000 |
| 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 |
