Determine the necessary mass, volume, or concentration for preparing a solution.
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analytical standard Analytical standard 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.
| Pubchem Sid | 528771882 |
|---|---|
| Sorrisos canónicos | CC(C)(C#C)NC(=O)C1=CC(=CC(=C1)Cl)Cl |
| IUPAC Name | 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide |
| InChIKey | PHNUZKMIPFFYSO-UHFFFAOYSA-N |
| INCHI | 1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) |
| SMILES isoméricas | CC(C)(C#C)NC(=O)C1=CC(=CC(=C1)Cl)Cl |
| Número UN | 3077 |
| Grupo de embalagem | III |
| Peso molecular | 256.13 |
| Beilstein | 882391 |
| Reaxy-Rn | 882391 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=882391&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 |
| Classe | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Halobenzoic acids and derivatives |
| Direct Parent | 3-halobenzoic acids and derivatives |
| Alternative Parents | Benzamides Dichlorobenzenes Benzoyl derivatives Aryl chlorides Secondary carboxylic acid amides Acetylides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 3-halobenzoic acid or derivatives - Benzamide - Benzoyl - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxamide group - Secondary carboxylic acid amide - Acetylide - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Descrição | This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring. |
| External Descriptors | Amide herbicides |
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Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Data | Item |
|---|---|---|---|
| Certificate of Analysis | Jan 06, 2025 | P114772 |
| Peso molecular | 256.120 g/mol |
|---|---|
| XLogP3 | 3.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Exact Mass | 255.022 Da |
| Monoisotopic Mass | 255.022 Da |
| Topological Polar Surface Area | 29.100 Ų |
| Heavy Atom Count | 16 |
| 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 |
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