≥98%,≥98atom%D for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C 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.
Acetylsalicylic Acid-d|4|is an antithrombotic, anti-inflammatory, antipyretic analgesic. Acetylsalicylic Acid-d4 is an inhibitor of Cox-1 and Cox-2.
| Canonical Smiles | CC(=O)OC1=CC=CC=C1C(=O)O |
|---|---|
| IUPAC Name | 2-acetyloxy-3,4,5,6-tetradeuteriobenzoic acid |
| InChIKey | BSYNRYMUTXBXSQ-QFFDRWTDSA-N |
| INCHI | 1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/i2D,3D,4D,5D |
| Isomeric SMILES | [2H]C1=C(C(=C(C(=C1[2H])C(=O)O)OC(=O)C)[2H])[2H] |
| Alternate CAS | 50-78-2（Unlabelled ） |
| Molecular Weight | 184.18 |
| Reaxy-Rn | 779271 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=779271&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 | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Hydroxybenzoic acid derivatives - Salicylic acid and derivatives - Acylsalicylic acids and derivatives |
| Direct Parent | Acylsalicylic acids |
| Alternative Parents | Phenol esters Benzoic acids Phenoxy compounds Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Acylsalicylic acid - Phenol ester - Benzoic acid - Phenoxy compound - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as acylsalicylic acids. These are o-acylated derivatives of salicylic acid. |
| External Descriptors | Not available |
| Solubility | Soluble in water, chloroform, DMSO, and methanol. |
|---|---|
| Refractive Index | n20D1.55 (Predicted) |
| Boil Point(°C) | 321.39° C at 760 mmHg (Predicted) |
| Melt Point(°C) | 131-133° C |
| Molecular Weight | 184.180 g/mol |
| XLogP3 | 1.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 184.067 Da |
| Monoisotopic Mass | 184.067 Da |
| Topological Polar Surface Area | 63.600 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 212.000 |
| Isotope Atom Count | 4 |
| 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 |
