≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships ノーマル 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.
| カノニカル・スマイル | C1=CC(=C(C=C1Cl)N=C=S)Cl |
|---|---|
| IUPAC Name | 1,4-dichloro-2-isothiocyanatobenzene |
| InChIKey | JHTPBGFVWWSHDL-UHFFFAOYSA-N |
| INCHI | 1S/C7H3Cl2NS/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H |
| 異性体SMILES | C1=CC(=C(C=C1Cl)N=C=S)Cl |
| WGKドイツ | 3 |
| 分子量 | 204.08 |
| Reaxy-Rn | 2091989 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2091989&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| 分類 | Benzene and substituted derivatives |
| Subclass | Halobenzenes |
| Intermediate Tree Nodes | Chlorobenzenes |
| Direct Parent | Dichlorobenzenes |
| Alternative Parents | Aryl chlorides Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 1,4-dichlorobenzene - Aryl halide - Aryl chloride - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound |
| 説明 | This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it. |
| External Descriptors | Not available |
| 屈折率 | 1.67 |
|---|---|
| 引火点（°F） | 235.4°F |
| 引火点（°C） | 113°C |
| 沸点（°C） | 145-147°C/15mmHg |
| 分子量 | 204.080 g/mol |
| XLogP3 | 4.600 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 202.936 Da |
| Monoisotopic Mass | 202.936 Da |
| Topological Polar Surface Area | 44.500 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 179.000 |
| 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 |
