| Pubchem Sid | 488184793 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488184793 |
| Canonical Smiles | C1=CC(=CC(=C1)Cl)CC#N |
| IUPAC Name | 2-(3-chlorophenyl)acetonitrile |
| InChIKey | GTIKLPYCSAMPNG-UHFFFAOYSA-N |
| INCHI | 1S/C8H6ClN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2 |
| Isomeric SMILES | C1=CC(=CC(=C1)Cl)CC#N |
| WGK Germany | 3 |
| RTECS | AL8240000 |
| UN Number | 3276 |
| Packing Group | III |
| Molecular Weight | 151.59 |
| Beilstein | 9(4)1675 |
| Reaxy-Rn | 2042965 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2042965&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 | Benzyl cyanides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzyl cyanides |
| Alternative Parents | Chlorobenzenes Aryl chlorides Nitriles Organopnictogen compounds Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzyl-cyanide - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl group. |
| 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 |
|---|---|---|---|
 H2231282 | Certificate of Analysis | Mar 11, 2026 | C132151 |
| H2231302 | Certificate of Analysis | Mar 11, 2026 | C132151 |
| H2231303 | Certificate of Analysis | Mar 11, 2026 | C132151 |
| H1624072 | Certificate of Analysis | Nov 06, 2025 | C132151 |
| F23081167 | Certificate of Analysis | Mar 05, 2025 | C132151 |
| J2421384 | Certificate of Analysis | Jun 14, 2024 | C132151 |
| L2416526 | Certificate of Analysis | Jun 13, 2024 | C132151 |
| K2126069 | Certificate of Analysis | Sep 12, 2023 | C132151 |
| K2126071 | Certificate of Analysis | Sep 12, 2023 | C132151 |
| K2126073 | Certificate of Analysis | Sep 12, 2023 | C132151 |
| L2416527 | Certificate of Analysis | Sep 12, 2023 | C132151 |
| J1916011 | Certificate of Analysis | May 11, 2023 | C132151 |
| B2317046 | Certificate of Analysis | Mar 01, 2023 | C132151 |
| Refractive Index | 1.544 |
|---|---|
| Flash Point(°F) | 230 °F |
| Flash Point(°C) | >110 °C |
| Boil Point(°C) | 134-136 °C/10 mmHg |
| Melt Point(°C) | 11-13°C |
| Molecular Weight | 151.590 g/mol |
| XLogP3 | 2.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Exact Mass | 151.019 Da |
| Monoisotopic Mass | 151.019 Da |
| Topological Polar Surface Area | 23.800 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 147.000 |
| 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. Mansu Yang, Di Zhang, Wenhai Chu. (2023) Adsorption of highly toxic chlorophenylacetonitriles on typical microplastics in aqueous solutions: Kinetics, isotherm, impact factors and mechanism. SCIENCE OF THE TOTAL ENVIRONMENT, [PMID:37023804] [10.1016/j.scitotenv.2023.163261] |
| 2. Di Zhang, Tom Bond, Mingli Li, Shengkun Dong, Yang Pan, Erdeng Du, Rong Xiao, Wenhai Chu. (2021) Ozonation Treatment Increases Chlorophenylacetonitrile Formation in Downstream Chlorination or Chloramination. ENVIRONMENTAL SCIENCE & TECHNOLOGY, [PMID:33595294] [10.1021/acs.est.0c07853] |
| 3. 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] |
