≥98% 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 4 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Usually used in the synthesis of SR 48968, a potent, competitive and selective non-peptide antagonist of the neurokinin A (NK2) receptor, tachykinin NK3 receptor antagonist SR 142801, (R)-N-[ 1-[3-[ 1-benzoyl-3-(3,4-dichlororphenyl)-3-piperidinyl]propyyl]-4-phenyl-4-piperidinyl-N-methyl acetamide,MDL 105,212, a non-peptide tachykinin receptor antagonist.
| Pubchem Sid | 504755096 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504755096 |
| Canonical Smiles | C1=CC(=C(C=C1CC#N)Cl)Cl |
| IUPAC Name | 2-(3,4-dichlorophenyl)acetonitrile |
| InChIKey | QWZNCAFWRZZJMA-UHFFFAOYSA-N |
| INCHI | 1S/C8H5Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2 |
| Isomeric SMILES | C1=CC(=C(C=C1CC#N)Cl)Cl |
| WGK Germany | 3 |
| Molecular Weight | 186.04 |
| Beilstein | 9(3)2272 |
| Reaxy-Rn | 638749 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=638749&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 | Dichlorobenzenes Aryl chlorides Nitriles Organopnictogen compounds Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzyl-cyanide - 1,2-dichlorobenzene - 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 |
|---|---|---|---|
 A2213165 | Certificate of Analysis | Oct 13, 2023 | D133372 |
| A2213166 | Certificate of Analysis | Oct 13, 2023 | D133372 |
| A2213167 | Certificate of Analysis | Oct 13, 2023 | D133372 |
| A2213168 | Certificate of Analysis | Oct 13, 2023 | D133372 |
| L2208148 | Certificate of Analysis | Oct 21, 2022 | D133372 |
| L2208149 | Certificate of Analysis | Oct 21, 2022 | D133372 |
| L2208150 | Certificate of Analysis | Oct 21, 2022 | D133372 |
| L2208151 | Certificate of Analysis | Oct 21, 2022 | D133372 |
| L2208357 | Certificate of Analysis | Oct 21, 2022 | D133372 |
| Solubility | Soluble in Methanol |
|---|---|
| Flash Point(°F) | 235.4 °F |
| Flash Point(°C) | 113 °C |
| Boil Point(°C) | 171 °C/12 mmHg |
| Melt Point(°C) | 40 °C |
| Molecular Weight | 186.030 g/mol |
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Exact Mass | 184.98 Da |
| Monoisotopic Mass | 184.98 Da |
| Topological Polar Surface Area | 23.800 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 172.000 |
| 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, 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] |
| 2. 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] |
| 3. Di Zhang, Wenhai Chu, Yun Yu, Stuart W. Krasner, Yang Pan, Jun Shi, Daqiang Yin, Naiyun Gao. (2018) Occurrence and Stability of Chlorophenylacetonitriles: A New Class of Nitrogenous Aromatic DBPs in Chlorinated and Chloraminated Drinking Waters. Environmental Science & Technology Letters, [PMID:] [10.1021/acs.estlett.8b00220] |
| 4. 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] |
