Dichloroacetonitrile - ≥98% , CAS No.3018-12-0

CAS: 3018-12-0 Cat. No.: D110115 Molecular Weight: 109.94 Beilstein Registry Number: 1739029 EC Number: 221-159-4
AVAILABLE TO ORDER
GRADE & PURITY ≥98%
Synonyms
2,2-dichloroacetonitrile | Dichloroacetonitrile, analytical standard | DTXSID3021562 | NSC-60511 | EINECS 221-159-4 | Q27155945 | DICHLOROACETONITRILE | dichloro-acetonitrile | FT-0624703 | 4-02-00-00506 (Beilstein Handbook Reference) | DCAN | NCGC0009112
Storage
Room temperature,Argon charged
Shipped In
FedEx DG Service
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Size
Status
Price
Qty
5g
D110115-5g
3
$9.90
25g
D110115-25g
2
$14.90
100g
D110115-100g
3
$37.90
500g
D110115-500g
3
$123.90
Enter a quantity for the sizes you want to add.
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Why this grade

≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature,Argon charged Ships FedEx DG Service Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 9 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

Dichloroacetonitrile was used to develop an efficient method for the extraction and determination of common volatile halogenated disinfection by-products using the static headspace technique coupled with gas chromatography-mass spectrometry.

Specifications

Synonyms
2, 2-dichloroacetonitrile | Dichloroacetonitrile, analytical standard | DTXSID3021562 | NSC-60511 | EINECS 221-159-4 | Q27155945 | DICHLOROACETONITRILE | dichloro-acetonitrile | FT-0624703 | 4-02-00-00506 (Beilstein Handbook Reference) | DCAN | NCGC0009112
Specifications & Purity
≥98%
Biochemical and Physiological Mechanisms
Dichloroacetonitrile is direct-acting mutagen and induces DNA strand breaks in cultured human lymphoblastic cells. It induces apoptosis or necrosis in murine macrophage cell line via reactive oxygen intermediates-mediated oxidative mechanisms of cellular
Storage
Room temperature, Argon charged
Shipped In
FedEx DG Service
This product requires cold chain shipping. Ground and other economy services are not available.
Purity
≥98%
Names and Identifiers
Pubchem Sid504752871
Pubchem Sid Urlhttps://pubchem.ncbi.nlm.nih.gov/substance/504752871
Canonical SmilesC(#N)C(Cl)Cl
IUPAC Name2,2-dichloroacetonitrile
InChIKeySTZZWJCGRKXEFF-UHFFFAOYSA-N
INCHI1S/C2HCl2N/c3-2(4)1-5/h2H
Isomeric SMILES C(#N)C(Cl)Cl
WGK Germany 3
RTECS AL8465000
UN Number 2810
Packing Group I
Molecular Weight 109.94
Beilstein 1739029
Reaxy-Rn 1739029
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1739029&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganic nitrogen compounds
ClassOrganonitrogen compounds
SubclassOrganic cyanides
Intermediate Tree Nodes Not available
Direct ParentNitriles
Alternative Parents Organopnictogen compounds  Organochlorides  Hydrocarbon derivatives  Alkyl chlorides  
Molecular FrameworkAliphatic acyclic compounds
Substituents Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
External Descriptors aliphatic nitrile
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CXCL8 Tchem Interleukin-8 (642 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Lymphoblastoid cell (5959 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Ppard Peroxisome proliferator-activated receptor delta (358 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

8 results found

Lot NumberCertificate TypeDateItem
J2523025Certificate of AnalysisNov 06, 2025 D110115
H2117134Certificate of AnalysisJun 09, 2025 D110115
H2117135Certificate of AnalysisJun 09, 2025 D110115
H2117166Certificate of AnalysisJun 09, 2025 D110115
H2117191Certificate of AnalysisJun 09, 2025 D110115
J1727005Certificate of AnalysisMay 12, 2025 D110115
E2011028Certificate of AnalysisMar 14, 2024 D110115
K1410017Certificate of AnalysisJul 12, 2022 D110115
Chemical and Physical Properties
SolubilitySoluble in Methanol
SensitivityMoisture sensitive.
Refractive Index1.441
Flash Point(°C)35°C
Boil Point(°C)112~113°C
Molecular Weight109.940 g/mol
XLogP31.300
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass108.949 Da
Monoisotopic Mass108.949 Da
Topological Polar Surface Area23.800 Ų
Heavy Atom Count5
Formal Charge0
Complexity59.300
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Citations of This Product
References
1. Zhen Pang, Peifeng Zhang, Xinyi Chen, Feilong Dong, Jing Deng, Cong Li, Junping Liu, Xiaoyan Ma, Andrea M. Dietrich.  (2022)  Occurrence and modeling of disinfection byproducts in distributed water of a megacity in China: Implications for human health.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:35926603] [10.1016/j.scitotenv.2022.157674]
2. Qi Wang, Liwei Luo, Nan Huang, Wenlong Wang, Yuzhou Rong, Zhiwei Wang, Yi Yuan, Ao Xu, Jianglei Xiong, Qianyuan Wu, Hongying Hu.  (2022)  Evolution of low molecular weight organic compounds during ultrapure water production process: A pilot-scale study.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:35337873] [10.1016/j.scitotenv.2022.154713]
3. Feilong Dong, Zhen Pang, Jianquan Yu, Jing Deng, Xueyan Li, Xiaoyan Ma, Andrea M. Dietrich, Yang Deng.  (2021)  Spatio-temporal variability of halogenated disinfection by-products in a large-scale two-source water distribution system with enhanced chlorination.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:34523488] [10.1016/j.jhazmat.2021.127113]
4. Yan Wang, Lingfei Li, Zhe Sun, Huiyu Dong, Jianwei Yu, Zhimin Qiang.  (2021)  Removal of disinfection by-product precursors in drinking water treatment processes: Is fluorescence parallel factor analysis a promising indicator?.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:34119980] [10.1016/j.jhazmat.2021.126298]
5. Qiufeng Lin, Feilong Dong, Cong Li, Junkui Cui.  (2020)  Disinfection byproduct formation from algal organic matters after ozonation or ozone combined with activated carbon treatment with subsequent chlorination.  Journal of Environmental Sciences,      [PMID:33985726] [10.1016/j.jes.2020.12.009]
6. Feilong Dong, Jiaqi Liu, Cong Li, Qiufeng Lin, Tuqiao Zhang, Kejia Zhang, Virender K. Sharma.  (2019)  Ferrate(VI) pre-treatment and subsequent chlorination of blue-green algae: Quantification of disinfection byproducts.  ENVIRONMENT INTERNATIONAL,      [PMID:31654918] [10.1016/j.envint.2019.105195]
7. Dong Li, Wen Cheng, Xiaoping Zhou, Xing Zheng, Jiehui Ren, Ting Meng.  (2024)  Insight into the role of stress response and toxic mechanism induced by Chloro-haloacetonitrile in vitro.  ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY,      [PMID:39244879] [10.1016/j.ecoenv.2024.116999]
8. Jinxiu Lou, Lu Yin, Feilong Dong, Zhanfei He, Huijie Lu, Shuangxi Fang, Xiangliang Pan.  (2024)  Wane-and-wax mechanism of nitrogenous disinfection byproducts with constant Cl/N peak under UV/chlorine treatment: Implication for new drinking water disinfection strategy.  WATER RESEARCH,      [PMID:39476780] [10.1016/j.watres.2024.122651]
9. Guangcai Ma, Yifan Jin, Yujie Yu, Jiangmin Liu, Hui Shen, Xiaoxuan Wei, Haiying Yu.  (2025)  Elucidating formation mechanisms of disinfection by-product dichloroacetonitrile and dichloroacetamide from chloramination of amino acids and analogues: An integrated computational-experimental insight.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:41330296] [10.1016/j.jhazmat.2025.140649]
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