Trichloroacetonitrile - ≥98% , CAS No.545-06-2

CAS: 545-06-2 Cat. No.: T106677 Molecular Weight: 144.39 Beilstein Registry Number: 605572 EC Number: 208-885-7 PubChem CID: 11011
AVAILABLE TO ORDER
GRADE & PURITY ≥98%
Synonyms
Nitrile trichloracetique | trichloro acetonitrile | TRICHLOROACETONITRILE [IARC] | A830218 | BBL011245 | CHEBI:82541 | BCP0726000172 | STK937576 | trichloroacetonitril | Nitrile trichloracetique [French] | TRICHLOROACETONITRILE | Trichloro-acetonitrile |
Storage
Room temperature,Argon charged
Shipped In
FedEx DG Service
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Size
Status
Price
Qty
25g
T106677-25g
2
$14.90
50g
T106677-50g
1

$21.90

$25.90
Save $4.00 (15.44%)
100g
T106677-100g
2
$34.90
250g
T106677-250g
1

$61.90

$76.90
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500g
T106677-500g
3

$121.90

$125.90
Save $4.00 (3.18%)
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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.

📚

Literature proof

Cited in 10 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms
Nitrile trichloracetique | trichloro acetonitrile | TRICHLOROACETONITRILE [IARC] | A830218 | BBL011245 | CHEBI:82541 | BCP0726000172 | STK937576 | trichloroacetonitril | Nitrile trichloracetique [French] | TRICHLOROACETONITRILE | Trichloro-acetonitrile |
Specifications & Purity
≥98%
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 Sid504752051
Pubchem Sid Urlhttps://pubchem.ncbi.nlm.nih.gov/substance/504752051
Canonical SmilesC(#N)C(Cl)(Cl)Cl
IUPAC Name2,2,2-trichloroacetonitrile
InChIKeyDRUIESSIVFYOMK-UHFFFAOYSA-N
INCHI1S/C2Cl3N/c3-2(4,5)1-6
Isomeric SMILES C(#N)C(Cl)(Cl)Cl
WGK Germany 3
RTECS AM2450000
PubChem CID 11011
UN Number 3276
Packing Group I
Molecular Weight 144.39
Beilstein 605572
Reaxy-Rn 605572

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 organochlorine compound - aliphatic nitrile
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TP53 Tchem Cellular tumor antigen p53 (48468 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.

27 results found

Lot NumberCertificate TypeDateItem
I2212380Certificate of AnalysisJun 15, 2026 T106677
I2212379Certificate of AnalysisJun 15, 2026 T106677
I2110330Certificate of AnalysisJun 09, 2025 T106677
I2110328Certificate of AnalysisJun 09, 2025 T106677
I2110327Certificate of AnalysisJun 09, 2025 T106677
C2429712Certificate of AnalysisMar 13, 2024 T106677
C2429713Certificate of AnalysisMar 13, 2024 T106677
C2429714Certificate of AnalysisMar 13, 2024 T106677
I1910055Certificate of AnalysisJul 07, 2023 T106677
A2607064Certificate of AnalysisMay 05, 2023 T106677
G2321289Certificate of AnalysisMay 05, 2023 T106677
G2321281Certificate of AnalysisMay 05, 2023 T106677
G2321276Certificate of AnalysisMay 05, 2023 T106677
G2321273Certificate of AnalysisMay 05, 2023 T106677
I2405131Certificate of AnalysisMay 05, 2023 T106677
L2419395Certificate of AnalysisOct 28, 2022 T106677
H2507107Certificate of AnalysisOct 28, 2022 T106677
F2509015Certificate of AnalysisOct 28, 2022 T106677
E2609068Certificate of AnalysisOct 28, 2022 T106677
B2306522Certificate of AnalysisOct 28, 2022 T106677
B2303041Certificate of AnalysisOct 28, 2022 T106677
B2303040Certificate of AnalysisOct 28, 2022 T106677
B23021188Certificate of AnalysisOct 28, 2022 T106677
B23021182Certificate of AnalysisOct 28, 2022 T106677
B23021173Certificate of AnalysisOct 28, 2022 T106677
I2212387Certificate of AnalysisAug 09, 2022 T106677
H1814139Certificate of AnalysisJun 20, 2022 T106677

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Chemical and Physical Properties
SolubilityMiscible with most organic solvents. Immiscible with water.
SensitivityLachrymatory;Air Sensitive
Refractive Index1.44-1.442
Flash Point(°F)383 °F
Flash Point(°C)195℃
Boil Point(°C)83-84°C
Melt Point(°C)-42°C
Molecular Weight144.380 g/mol
XLogP32.100
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass142.91 Da
Monoisotopic Mass142.91 Da
Topological Polar Surface Area23.800 Ų
Heavy Atom Count6
Formal Charge0
Complexity82.700
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
Documents & Articles
Citations of This Product
References
1. Feilong Dong, Peifeng Zhang, Jiayi Cheng, Jianing Chen, Tao Liu, Xiaoyan Ma, Shuang Song, Shuangxi Nie.  (2023)  Triboelectric-photocatalytic coupling enhanced photogenerated electrons and holes utilization for efficient algal inactivation.  Nano Energy,      [PMID:] [10.1016/j.nanoen.2023.108977]
2. Jiaben Zhong, Hangyan Zhang, Yina Cai, Xiuping Chen, Zhiyuan Fang, Dun Deng.  (2023)  Rapid and visual detection of dichloroacetonitrile in water.  ANALYST,  148  (21): (5390-5394).  [PMID:37750310] [10.1039/D3AN01282D]
3. Gan Tingting, Yin Gaofang, Zhao Nanjing, Tan Xiaoxuan, Wang Ying, Sheng Ruoyu, Ye Ziqi.  (2023)  A new sensitive response index for detecting water toxicity based on microalgal fluorescence kinetics.  JOURNAL OF APPLIED PHYCOLOGY,  35  (5): (2219-2239).  [PMID:] [10.1007/s10811-023-03066-0]
4. 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]
5. Min Chen, Gaofang Yin, Nanjing Zhao, Tingting Gan, Chun Feng, Mengyuan Gu, Peilong Qi, Zhichao Ding.  (2021)  Rapid and Sensitive Detection of Water Toxicity Based on Photosynthetic Inhibition Effect.  Toxics,  (12): (321).  [PMID:34941755] [10.3390/toxics9120321]
6. 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]
7. Jing-Fang Shi, Ping Wu, Xiao-Li Cheng, Xiao-Yi Wei, Zi-Hua Jiang.  (2020)  Synthesis and Cytotoxic Property of Annonaceous Acetogenin Glycoconjugates.  Drug Design Development and Therapy,      [PMID:33235438] [10.2147/DDDT.S259547]
8. Yu Ding, Qiaochu Wang, Guangqu Liu, Yaqian Feng, Wei Zhou.  (2020)  Cholesterol moieties as building blocks for assembling nanoparticles to achieve effective oral delivery of insulin.  Biomaterials Science,  (14): (3979-3993).  [PMID:32572402] [10.1039/D0BM00577K]
9. 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]
10. Xiaoyan Ma, Rongbin Quan, Wenqing Cao, Weijie Zhang, Su Jiang, Jiao Feng, Jiulong Wang, Stefanos Giannakis.  (2025)  Novel MIL-53(Fe)@C Magnetic Composite Electrode for Efficient Dechlorination of Disinfection By-Product Trichloroacetic Acid in Water Treatment.  Water,  17  (9): (1309).  [PMID:] [10.3390/w17091309]
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