analytical standard Analytical standard for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature,Desiccated 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 1 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC(C)N(C)S(=O)(=O)NC(=O)C1=CC(=C(C=C1Cl)F)N2C(=O)C=C(N(C2=O)C)C(F)(F)F |
|---|---|
| InChIKey | GNHDVXLWBQYPJE-UHFFFAOYSA-N |
| INCHI | 1S/C17H17ClF4N4O5S/c1-8(2)25(4)32(30,31)23-15(28)9-5-12(11(19)6-10(9)18)26-14(27)7-13(17(20,21)22)24(3)16(26)29/h5-8H,1-4H3,(H,23,28) |
| Isomeric SMILES | CC(C)N(C)S(=O)(=O)NC(=O)C1=CC(=C(C=C1Cl)F)N2C(=O)C=C(N(C2=O)C)C(F)(F)F |
| UN Number | 3077 |
| Molecular Weight | 500.85 |
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 | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Halobenzoic acids and derivatives |
| Direct Parent | 4-halobenzoic acids and derivatives |
| Alternative Parents | 2-halobenzoic acids and derivatives Benzoyl derivatives Pyrimidones Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Hydropyrimidines Vinylogous halides Vinylogous amides Organic sulfuric acids and derivatives Heteroaromatic compounds Ureas Lactams Azacyclic compounds Carboxylic acids and derivatives Organochlorides Alkyl fluorides Organofluorides Organopnictogen compounds Organonitrogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 4-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - Chlorobenzene - Fluorobenzene - Halobenzene - Pyrimidone - Aryl chloride - Aryl fluoride - Aryl halide - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Organic sulfuric acid or derivatives - Vinylogous amide - Vinylogous halide - Urea - Lactam - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organohalogen compound - Alkyl halide - Organochloride - Alkyl fluoride - Hydrocarbon derivative - Organofluoride - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring. |
| External Descriptors | Not available |
| Melt Point(°C) | 189.9-193.4 °C |
|---|---|
| Molecular Weight | 500.900 g/mol |
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 5 |
| Exact Mass | 500.054 Da |
| Monoisotopic Mass | 500.054 Da |
| Topological Polar Surface Area | 115.000 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 921.000 |
| 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 |
| 1. Liu J.. (2026) Crystal structure and Hirshfeld surface analysis of saflufenacil. Acta Crystallographica Section E-Crystallographic Communications, 82 (6): (606-609). [PMID:] [10.1107/S2056989026004585] |
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