≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Argon charged 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 1 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1=CC(=C(C(=C1)Cl)N=C=O)Cl |
|---|---|
| IUPAC Name | 1,3-dichloro-2-isocyanatobenzene |
| InChIKey | HMVKMAMIRAVXAN-UHFFFAOYSA-N |
| INCHI | 1S/C7H3Cl2NO/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H |
| Isomeric SMILES | C1=CC(=C(C(=C1)Cl)N=C=O)Cl |
| WGK Germany | 3 |
| Molecular Weight | 188.01 |
| Reaxy-Rn | 608323 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=608323&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 | Chlorobenzenes |
| Direct Parent | Dichlorobenzenes |
| Alternative Parents | Aryl chlorides Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 1,3-dichlorobenzene - Aryl chloride - Aryl halide - Isocyanate - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | 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 |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 J2408306 | Certificate of Analysis | Oct 11, 2024 | D155977 |
| J2408339 | Certificate of Analysis | Oct 11, 2024 | D155977 |
| J2408340 | Certificate of Analysis | Oct 11, 2024 | D155977 |
| G2213221 | Certificate of Analysis | Aug 31, 2022 | D155977 |
| G2213222 | Certificate of Analysis | Aug 31, 2022 | D155977 |
| G2213262 | Certificate of Analysis | Aug 31, 2022 | D155977 |
| Solubility | Soluble in Toluene |
|---|---|
| Sensitivity | Heat & Moisture Sensitive |
| Flash Point(°F) | 170.6 °F |
| Flash Point(°C) | 77 °C |
| Boil Point(°C) | 130°C/3mmHg(lit.) |
| Melt Point(°C) | 42-48°C |
| Molecular Weight | 188.010 g/mol |
| XLogP3 | 4.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 186.959 Da |
| Monoisotopic Mass | 186.959 Da |
| Topological Polar Surface Area | 29.400 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 169.000 |
| 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. Di Zhang, Tom Bond, Stuart W. Krasner, Wenhai Chu, Yang Pan, Bin Xu, Daqiang Yin. (2018) Trace determination and occurrence of eight chlorophenylacetonitriles: An emerging class of aromatic nitrogenous disinfection byproducts in drinking water. CHEMOSPHERE, [PMID:33395807] [10.1016/j.chemosphere.2018.12.127] |
