≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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 | 488185020 |
|---|---|
| Sonrisas canónicas | C1=CC(=CC(=C1)N=C=S)C(=O)O |
| IUPAC Name | 3-isothiocyanatobenzoic acid |
| InChIKey | PJRBPKOOGLKPFB-UHFFFAOYSA-N |
| INCHI | 1S/C8H5NO2S/c10-8(11)6-2-1-3-7(4-6)9-5-12/h1-4H,(H,10,11) |
| Isómeros SMILES | C1=CC(=CC(=C1)N=C=S)C(=O)O |
| Peso molecular | 179.2 |
| Beilstein | 2209003 |
| Reaxy-Rn | 2209003 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2209003&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 |
| Clase | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acids |
| Alternative Parents | Benzoyl derivatives Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoic acid - Benzoyl - Isothiocyanate - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Descripción | 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 | Fecha | Articulo |
|---|---|---|---|
 G2320227 | Certificate of Analysis | May 09, 2026 | B301176 |
| G2320239 | Certificate of Analysis | May 09, 2026 | B301176 |
| G2320248 | Certificate of Analysis | May 09, 2026 | B301176 |
| G2320249 | Certificate of Analysis | May 09, 2026 | B301176 |
| F2310064 | Certificate of Analysis | Mar 09, 2026 | B301176 |
| F2310065 | Certificate of Analysis | Mar 09, 2026 | B301176 |
| F2310066 | Certificate of Analysis | Mar 09, 2026 | B301176 |
| F2310068 | Certificate of Analysis | Mar 09, 2026 | B301176 |
| F2310071 | Certificate of Analysis | Mar 09, 2026 | B301176 |
| Sensibilidad | Moisture sensitive |
|---|---|
| Punto de fusión (°C) | 165℃（decomposition） |
| Peso molecular | 179.200 g/mol |
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 179.004 Da |
| Monoisotopic Mass | 179.004 Da |
| Topological Polar Surface Area | 81.800 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 223.000 |
| 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 |
