| Canonical Smiles | C1=CC=C(C=C1)C(=O)O |
|---|---|
| IUPAC Name | 2,3,4,5,6-pentadeuteriobenzoic acid |
| InChIKey | WPYMKLBDIGXBTP-RALIUCGRSA-N |
| INCHI | 1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i1D,2D,3D,4D,5D |
| Isomeric SMILES | [2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)O)[2H])[2H] |
| Molecular Weight | 127.15 |
| Reaxy-Rn | 636131 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=636131&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 acids |
| Alternative Parents | Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoic acid - Benzoyl - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. |
| 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 |
|---|---|---|---|
 K2525038 | Certificate of Analysis | Dec 11, 2025 | B302170 |
| L2512082 | Certificate of Analysis | Dec 11, 2025 | B302170 |
| K2525079 | Certificate of Analysis | Nov 29, 2025 | B302170 |
| G2216119 | Certificate of Analysis | May 14, 2025 | B302170 |
| G2216125 | Certificate of Analysis | May 14, 2025 | B302170 |
| G2216126 | Certificate of Analysis | May 14, 2025 | B302170 |
| G2216154 | Certificate of Analysis | May 14, 2025 | B302170 |
| Sensitivity | Moisture sensitive |
|---|---|
| Flash Point(°C) | 111.4°C |
| Boil Point(°C) | 249 °C (lit.) |
| Melt Point(°C) | 121-125 °C (lit.) |
| Molecular Weight | 127.150 g/mol |
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 127.068 Da |
| Monoisotopic Mass | 127.068 Da |
| Topological Polar Surface Area | 37.300 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 103.000 |
| Isotope Atom Count | 5 |
| 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 |
