≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice 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.
| Canonical Smiles | CC(C1=CC=C(C=C1)Cl)N=C=S |
|---|---|
| IUPAC Name | 1-chloro-4-[(1S)-1-isothiocyanatoethyl]benzene |
| InChIKey | BQJKNZREKDQMQA-ZETCQYMHSA-N |
| INCHI | 1S/C9H8ClNS/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5,7H,1H3/t7-/m0/s1 |
| Isomeric SMILES | C[C@@H](C1=CC=C(C=C1)Cl)N=C=S |
| Molecular Weight | 197.69 |
| Reaxy-Rn | 53036111 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=53036111&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 | Halobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Chlorobenzenes |
| Alternative Parents | Aryl chlorides Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Chlorobenzene - Aryl halide - Aryl chloride - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety. |
| External Descriptors | Not available |
| Sensitivity | Moisture sensitive |
|---|---|
| Molecular Weight | 197.690 g/mol |
| XLogP3 | 4.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 197.007 Da |
| Monoisotopic Mass | 197.007 Da |
| Topological Polar Surface Area | 44.500 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 181.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 |
