Dibromoacetonitrile - analytical standard , CAS No.3252-43-5

CAS: 3252-43-5 Cat. No.: D303448 Molecular Weight: 198.85 EC Number: 221-843-2
AVAILABLE TO ORDER
GRADE & PURITY Analytical standard ? Analytical standard — certified-purity material for quantitative calibration. Use to prepare calibration standards and validate analytical methods.
Synonyms
Acetonitrile, dibromo- | DIBROMOACETONITRILE [IARC] | InChI=1/C2HBr2N/c3-2(4)1-5/h2 | NCGC00259868-01 | AKOS006220481 | Tox21_202319 | NCGC00091424-02 | HSDB 6862 | VGJ91H57XU | Dibromoacetonitrile, 95% | F72770 | HMS3039B03 | CAS-3252-43-5 | C19396 | Q27
Storage
Room temperature,Desiccated
Shipped In
Normal
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Size
Status
Price
Qty
250mg
D303448-250mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$227.90
1g
D303448-1g
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$765.90
Enter a quantity for the sizes you want to add.
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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,Desiccated 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.

📚

Literature proof

Cited in 5 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

Dibromoacetonitrile belongs to the family of dihaloacetonitrile compounds that are volatile chlorination by-products. They are proven to be carcinogenic and mutagenic to mice.
Dibromoacetonitrile ( Br2CHCN, CAS Number: 3252-43-5) can be utilized as an analytical reference standard for the quantification of the analyte in water samples by chromatographic techniques

Specifications

Synonyms
Acetonitrile, dibromo- | DIBROMOACETONITRILE [IARC] | InChI=1/C2HBr2N/c3-2(4)1-5/h2 | NCGC00259868-01 | AKOS006220481 | Tox21_202319 | NCGC00091424-02 | HSDB 6862 | VGJ91H57XU | Dibromoacetonitrile, 95% | F72770 | HMS3039B03 | CAS-3252-43-5 | C19396 | Q27
Specifications & Purity
analytical standard
Storage
Room temperature, Desiccated
Shipped In
Normal
Grade
Analytical standard
Names and Identifiers
Canonical SmilesC(#N)C(Br)Br
IUPAC Name2,2-dibromoacetonitrile
InChIKeyNDSBDLSWTGLNQA-UHFFFAOYSA-N
INCHI1S/C2HBr2N/c3-2(4)1-5/h2H
Isomeric SMILES C(#N)C(Br)Br
RTECS AL8450000
UN Number 3276
Packing Group III
Molecular Weight 198.85
Reaxy-Rn 1739037
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1739037&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  Organobromides  Hydrocarbon derivatives  Alkyl bromides  
Molecular FrameworkAliphatic acyclic compounds
Substituents Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - 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)
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
Lymphoblastoid cell (5959 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TGR Thioredoxin glutathione reductase (28579 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
Rorc Nuclear receptor ROR-gamma (89407 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:
Chemical and Physical Properties
SensitivityLight sensitive
Refractive Indexn20/D 1.539 (lit.)
Flash Point(°F)133°F
Flash Point(°C)56°C
Boil Point(°C)67-69 °C/24 mmHg (lit.)
Molecular Weight198.840 g/mol
XLogP31.700
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass198.846 Da
Monoisotopic Mass196.848 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. 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]
2. 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]
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. Qian-Yuan Wu, Lu-Lin Yang, Xin-Yang Zhang, Wen-Long Wang, Yao Lu, Ye Du, Yun Lu, Hong-Ying Hu.  (2020)  Ammonia-Mediated Bromate Inhibition during Ozonation Promotes the Toxicity Due to Organic Byproduct Transformation.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:32598842] [10.1021/acs.est.0c02984]
5. 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]
Solution Calculators
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