≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Protected from light,Desiccated Ships Wet ice 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(=CC=C1NC(=S)NNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])F |
|---|---|
| IUPAC Name | 1-(2,4-dinitroanilino)-3-(4-fluorophenyl)thiourea |
| InChIKey | XAWWYTYFOCONCK-UHFFFAOYSA-N |
| INCHI | 1S/C13H10FN5O4S/c14-8-1-3-9(4-2-8)15-13(24)17-16-11-6-5-10(18(20)21)7-12(11)19(22)23/h1-7,16H,(H2,15,17,24) |
| Isomeric SMILES | C1=CC(=CC=C1NC(=S)NNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])F |
| PubChem CID | 4369988 |
| Molecular Weight | 351.31 |
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 | Phenylhydrazines Nitroaromatic compounds Fluorobenzenes Aryl fluorides Thiosemicarbazides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organosulfur compounds Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Organic cations |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzene - Phenylhydrazine - Nitroaromatic compound - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Thiosemicarbazide - 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 - Organonitrogen compound - Organofluoride - Hydrocarbon derivative - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organosulfur compound - Organic salt - 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 | 351.320 g/mol |
|---|---|
| XLogP3 | 3.700 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 3 |
| Exact Mass | 351.044 Da |
| Monoisotopic Mass | 351.044 Da |
| Topological Polar Surface Area | 160.000 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 478.000 |
| 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 |
