≥99 atom% D,≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads 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.
rac Ibuprofen-d3, a selective cyclooxygenase inhibitor. Inhibits Cox-1 (PGH synthase-1) and Cox-2 (PGH synthase-2) with comparable potency.
| Pubchem Sid | 504766997 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504766997 |
| Canonical Smiles | OC(C(C1=CC=C(CC(C)C)C=C1)C([2H])([2H])[2H])=O |
| IUPAC Name | 3,3,3-trideuterio-2-[4-(2-methylpropyl)phenyl]propanoic acid |
| InChIKey | HEFNNWSXXWATRW-HPRDVNIFSA-N |
| INCHI | 1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/i3D3 |
| Isomeric SMILES | [2H]C([2H])([2H])C(C1=CC=C(C=C1)CC(C)C)C(=O)O |
| Alternate CAS | 15687-27-1（unlabelled） |
| PubChem CID | 12225947 |
| Molecular Weight | 209.3 |
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 | Phenylpropanoids and polyketides |
| Class | Phenylpropanoic acids |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanoic acids |
| Alternative Parents | Monocyclic monoterpenoids Aromatic monoterpenoids Phenylpropanes Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 2-phenylpropanoic-acid - P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - Phenylpropane - Monocyclic benzene moiety - Benzenoid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 L2404416 | Certificate of Analysis | Nov 20, 2024 | R334348 |
| L2404426 | Certificate of Analysis | Nov 20, 2024 | R334348 |
| L2404427 | Certificate of Analysis | Nov 20, 2024 | R334348 |
| L2404430 | Certificate of Analysis | Nov 20, 2024 | R334348 |
| B2311156 | Certificate of Analysis | Nov 23, 2022 | R334348 |
| B2311171 | Certificate of Analysis | Nov 23, 2022 | R334348 |
| B2311264 | Certificate of Analysis | Nov 23, 2022 | R334348 |
| Solubility | Soluble in dichloromethane, ether, ethyl acetate, and methanol. |
|---|---|
| Refractive Index | n20D1.52 (Predicted) |
| Boil Point(°C) | ~319.6° C at 760 mmHg (Predicted) |
| Melt Point(°C) | 75-77.5° C |
| Molecular Weight | 209.300 g/mol |
| XLogP3 | 3.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Exact Mass | 209.15 Da |
| Monoisotopic Mass | 209.15 Da |
| Topological Polar Surface Area | 37.300 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 203.000 |
| Isotope Atom Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
