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Dibromoacetonitrile - Analytical reference, high purity , CAS No.3252-43-5
Basic Description
Synonyms
DIBROMOACETONITRILE | 3252-43-5 | 2,2-dibromoacetonitrile | Acetonitrile, dibromo- | VGJ91H57XU | DTXSID3024940 | CHEBI:82445 | DTXCID404940 | CAS-3252-43-5 | CCRIS 2673 | HSDB 6862 | EINECS 221-843-2 | UNII-VGJ91H57XU | BRN 1739037 | dibromo-acetonitrile | DBAN | 2,2-dibromo-acetonitri
Specifications & Purity
analytical standard
Storage Temp
Room temperature,Desiccated
Shipped In
Normal
Grade
analytical standard
Product Description
Dibromoacetonitrile belongs to the family of dihaloacetonitrile compounds that are volatile chlorination by-products. They are proven to be carcinogenic and mutagenic to mice.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic nitrogen compounds
Class
Organonitrogen compounds
Subclass
Organic cyanides
Intermediate Tree Nodes
Not available
Direct Parent
Nitriles
Alternative Parents
Organopnictogen compounds Organobromides Hydrocarbon derivatives Alkyl bromides
Molecular Framework
Aliphatic acyclic compounds
Substituents
Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
Description
This 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
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
2,2-dibromoacetonitrile
INCHI
InChI=1S/C2HBr2N/c3-2(4)1-5/h2H
InChIKey
NDSBDLSWTGLNQA-UHFFFAOYSA-N
Smiles
C(#N)C(Br)Br
Isomeric SMILES
C(#N)C(Br)Br
RTECS
AL8450000
UN Number
3276
Packing Group
I
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Light sensitive
Refractive Index
n20/D 1.539 (lit.)
Flash Point(°F)
133°F
Flash Point(°C)
56°C
Boil Point(°C)
67-69 °C/24 mmHg (lit.)
Molecular Weight
198.840 g/mol
XLogP3
1.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
0
Exact Mass
198.846 Da
Monoisotopic Mass
196.848 Da
Topological Polar Surface Area
23.800 Ų
Heavy Atom Count
5
Formal Charge
0
Complexity
59.300
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
Citations of This Product
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).
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,
848
(157674).
3.
Feilong Dong, Zhen Pang, Jianquan Yu, Jing Deng, Xueyan Li, Xiaoyan Ma, Andrea M. Dietrich, Yang Deng.
(2022)
Spatio-temporal variability of halogenated disinfection by-products in a large-scale two-source water distribution system with enhanced chlorination. JOURNAL OF HAZARDOUS MATERIALS,
423
(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,
54
(14):
(8926–8937).
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,
133
(105195).
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5 Citations