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.
Benzocaine-d4 is a labeled version of the anesthetic compound benzocaine .
| Canonical Smiles | CCOC(=O)C1=CC=C(C=C1)N |
|---|---|
| IUPAC Name | ethyl 4-amino-2,3,5,6-tetradeuteriobenzoate |
| InChIKey | BLFLLBZGZJTVJG-LNFUJOGGSA-N |
| INCHI | 1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3/i3D,4D,5D,6D |
| Isomeric SMILES | [2H]C1=C(C(=C(C(=C1C(=O)OCC)[2H])[2H])N)[2H] |
| Molecular Weight | 169.21 |
| Reaxy-Rn | 638434 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=638434&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 | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | Aminobenzoic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Carboxylic acid esters Amino acids and derivatives Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic 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 |
|---|---|---|---|
 B2223356 | Certificate of Analysis | Dec 18, 2024 | B339999 |
| B2223359 | Certificate of Analysis | Dec 18, 2024 | B339999 |
| B2223360 | Certificate of Analysis | Dec 18, 2024 | B339999 |
| B2223362 | Certificate of Analysis | Dec 18, 2024 | B339999 |
| Solubility | Soluble in Alcohol, Chloroform and Ether |
|---|---|
| Melt Point(°C) | 85-87° C |
| Molecular Weight | 169.210 g/mol |
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 169.104 Da |
| Monoisotopic Mass | 169.104 Da |
| Topological Polar Surface Area | 52.300 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 151.000 |
| 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 |
