≥98% 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 1 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC1=C(C=C(S1)C2=CC=CC=C2)C(=O)C |
|---|---|
| IUPAC Name | 1-(2-methyl-5-phenylthiophen-3-yl)ethanone |
| InChIKey | GREAZYFTAJMZFD-UHFFFAOYSA-N |
| INCHI | 1S/C13H12OS/c1-9(14)12-8-13(15-10(12)2)11-6-4-3-5-7-11/h3-8H,1-2H3 |
| Isomeric SMILES | CC1=C(C=C(S1)C2=CC=CC=C2)C(=O)C |
| Molecular Weight | 216.3 |
| Beilstein | 8481276 |
| Reaxy-Rn | 8481276 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8481276&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 |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones |
| Direct Parent | Aryl alkyl ketones |
| Alternative Parents | 2,3,5-trisubstituted thiophenes Benzene and substituted derivatives Heteroaromatic compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl alkyl ketone - 2,3,5-trisubstituted thiophene - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. |
| External Descriptors | Not available |
| Molecular Weight | 216.300 g/mol |
|---|---|
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 216.061 Da |
| Monoisotopic Mass | 216.061 Da |
| Topological Polar Surface Area | 45.300 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 233.000 |
| 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 |
| 1. Peng Liu, Yuanyuan Zhang, Tieying Pan, Dexiang Zhang, Lishi Chen, Changrong Sun. (2022) Accurately quantifying carbon structural types and predicting pyrolysis behavior of coal using solid 13C NMR Cp/MAS spectra. FUEL, [PMID:] [10.1016/j.fuel.2022.125092] |
