(2-Chloroethyl)trimethylammonium chloride - analytical standard , CAS No.999-81-5

CAS: 999-81-5 Cat. No.: C114434 Molecular Weight: 158.07 Beilstein Registry Number: 3563994 EC Number: 213-666-4 PubChem CID: 13836
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GRADE & PURITY Analytical standard ? Analytical standard — certified-purity material for quantitative calibration. Use to prepare calibration standards and validate analytical methods.
Synonyms
CCC Plant growth regulant | Chlorcholine chloride | CHLORMEQUAT CHLORIDE [HSDB] | Farmacel | 2-Chloraethyl-trimethylammoniumchlorid | 2-Chloro-N,N,N-trimethylethanaminium chloride | Barleyquat B | EINECS 213-666-4 | UNII-PPL2215L82 | Ammonium, (2-chloroet
Storage
Room temperature
Shipped In
Normal
 ·  off list, applied to all prices below.
Size
Status
Price
Qty
250mg
C114434-250mg
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$52.90

$62.90
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Why this grade

analytical standard Analytical standard for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature Ships Normal 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.

Specifications

Synonyms
CCC Plant growth regulant | Chlorcholine chloride | CHLORMEQUAT CHLORIDE [HSDB] | Farmacel | 2-Chloraethyl-trimethylammoniumchlorid | 2-Chloro-N, N, N-trimethylethanaminium chloride | Barleyquat B | EINECS 213-666-4 | UNII-PPL2215L82 | Ammonium, (2-chloroet
Specifications & Purity
analytical standard
Storage
Room temperature
Shipped In
Normal
Grade
Analytical standard
Names and Identifiers
Canonical SmilesC[N+](C)(C)CCCl.[Cl-]
IUPAC Name2-chloroethyl(trimethyl)azanium;chloride
InChIKeyUHZZMRAGKVHANO-UHFFFAOYSA-M
INCHI1S/C5H13ClN.ClH/c1-7(2,3)5-4-6;/h4-5H2,1-3H3;1H/q+1;/p-1
Isomeric SMILES C[N+](C)(C)CCCl.[Cl-]
WGK Germany 3
RTECS BP5250000
PubChem CID 13836
UN Number 2811
Packing Group I
Molecular Weight 158.07
Beilstein 3563994

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.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganic nitrogen compounds
ClassOrganonitrogen compounds
SubclassQuaternary ammonium salts
Intermediate Tree Nodes Not available
Direct ParentTetraalkylammonium salts
Alternative Parents Organopnictogen compounds  Organochlorides  Organic chloride salts  Hydrocarbon derivatives  Amines  Alkyl chlorides  
Molecular FrameworkAliphatic acyclic compounds
Substituents Tetraalkylammonium salt - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organochloride - Organohalogen compound - Amine - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
External Descriptors Not available
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
ACHE Tclin Acetylcholinesterase (18204 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Plasmodium falciparum (966862 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.

2 results found

Lot NumberCertificate TypeDateItem
B23031154Certificate of AnalysisNov 14, 2024 C114434
G1825219Certificate of AnalysisApr 14, 2022 C114434
Chemical and Physical Properties
SensitivityHygroscopic
Melt Point(°C)239-243°C
Molecular Weight158.070 g/mol
XLogP3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass157.043 Da
Monoisotopic Mass157.043 Da
Topological Polar Surface Area0.000 Ų
Heavy Atom Count8
Formal Charge0
Complexity46.500
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 Count2
Citations of This Product
References
1. Kai-Ni Wei, Ru-Pei Yang, Shu-Zhen Huang, Zhu Tao, Qing Tang, Ying Huang.  (2023)  Supramolecular Fluorescence Sensor Array Based on Cucurbit[8]uril Complexes Used for the Detection of Multiplex Quaternary Ammonium Pesticides.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:37289636] [10.1021/acs.jafc.3c00347]
2. Shizhuang Weng, Le Tang, Mengqing Qiu, Jinghong Wang, Yehang Wu, Rui Zhu, Cong Wang, Pan Li, Wen Sha, Dong Liang.  (2023)  Surface-enhanced Raman spectroscopy charged probes under inverted superhydrophobic platform for detection of agricultural chemicals residues in rice combined with lightweight deep learning network.  ANALYTICA CHIMICA ACTA,      [PMID:37179059] [10.1016/j.aca.2023.341264]
3. Shuiping Tang, Yong Huang, Shulin Zhao, Kun Hu.  (2023)  Surface molecularly imprinted-based matrix-assisted laser desorption/ionization time-of-flight mass spectrometry for highly selective and sensitive direct analysis of paraquat in complicated samples.  TALANTA,      [PMID:36898307] [10.1016/j.talanta.2023.124423]
4. Yuanxia Lv, Xiaohuan Qin, Kun Hu, Fanggui Ye, Shulin Zhao.  (2021)  Microporous hydrogen-bond organic frameworks-based SALDI-TOF MS for simultaneous enrichment and high sensitivity detection of paraquat and chlormequat.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2021.131132]
5. Qiang Fu, Jun Tang, Meng Cui, Zhong Zheng, Zhiqiang Liu, Shuying Liu.  (2015)  Development of ESI-MS-based continuous enzymatic assay for real-time monitoring of enzymatic reactions of acetylcholinesterase.  JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES,      [PMID:25875590] [10.1016/j.jchromb.2015.03.022]
6. Chengping Kang, Qianqian Xiao, Xiaoxia Wang, Wanqian Guo, Haoran Zhang, Lilan Yuan, Zhe Zhao, Weidong Hao.  (2024)  Chlormequat chloride induces hepatic steatosis by promoting mTOR/SREBP1 mediated lipogenesis via AMPK inhibition.  FOOD AND CHEMICAL TOXICOLOGY,      [PMID:38849044] [10.1016/j.fct.2024.114790]
7. Xue Ma, Mengmeng Fu, Kai Hu, Li Gao, Chenchen Song, Shusheng Zhang, Renyong Zhao, Wenjie Zhao.  (2025)  Sustainable One-Pot Synthesis of Dual-Mechanism Magnetic HCPs for Classified Extraction of Trace PAHs and Quaternary Ammonium Pesticides in Environmental Waters.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:40967004] [10.1016/j.jhazmat.2025.139820]
8. Yanan Ma, Liangfang Wang, Zuozeng Cao, Hui Wang, Fu Wang, Wenying Zhu.  (2025)  SlMYC2 Mediates the JA Pathway by Responding to Chlorocholine Chloride in the Regulation of Resistance to TYLCD.  Plants-Basel,  14  (9): (1353).  [PMID:40364383] [10.3390/plants14091353]
9. Jian Yan, Xuan Yang, Tianyi Wang, Qing Yang, Kai Qi, Meiqi Dang, Mingyao Li.  (2026)  Development and Study of a Salt and Oil Tolerant Foamer System for Tight Gas Well Foam Drainage Gas Recovery.  ACS Omega,      [PMID:] [10.1021/acsomega.5c13076]
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