≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature 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.
| Sonrisas canónicas | CC(=O)C1=CC(=CC=C1)N=C=S |
|---|---|
| IUPAC Name | 1-(3-isothiocyanatophenyl)ethanone |
| InChIKey | RGANVWCPAAIVNN-UHFFFAOYSA-N |
| INCHI | 1S/C9H7NOS/c1-7(11)8-3-2-4-9(5-8)10-6-12/h2-5H,1H3 |
| Isómeros SMILES | CC(=O)C1=CC(=CC=C1)N=C=S |
| Peso molecular | 177.23 |
| Beilstein | 2803021 |
| Reaxy-Rn | 2803021 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2803021&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 | Organic oxygen compounds |
| Clase | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Acetophenones Benzoyl derivatives Aryl alkyl ketones Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Acetophenone - Benzoyl - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - Isothiocyanate - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
| External Descriptors | Not available |
| Índice de refracción | 1.648 |
|---|---|
| Punto de inflamación (°F) | >230°F |
| Punto de inflamación (°C) | >110℃ |
| Punto de ebullición (°C) | 135-136℃/2mmHg |
| Punto de fusión (°C) | 24℃ |
| Peso molecular | 177.220 g/mol |
| XLogP3 | 3.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 177.025 Da |
| Monoisotopic Mass | 177.025 Da |
| Topological Polar Surface Area | 61.500 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 221.000 |
| 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 |
