Dibromessigsäure - ≥97% , CAS No.631-64-1

CAS: 631-64-1 Cat. No.: D304215 Summenformel: C₂H₂Br₂O₂ Molekulargewicht: 217.84 EG-Nummer: 211-165-5

GRADE & PURITY ≥97%

Synonyms

Dibromessigsäure, 97% | DIBROMESSIGSÄURE [HSDB] | Dibromessigsäure 1000 microg/mL in Methyl-tert-butylether | Tox21_202297 | FT-0632681 | LMFA01090076 | NCGC00257152-01 | 2,2-Dibromethansäure | DTXSID1023815 | HSDB 7622

Storage

Argon charged,Room temperature

Shipped In

Normal

Übersicht

Anwendung

Dibromessigsäure kann als Reaktionspartner verwendet werden:
Zur stereoselektiven Synthese von (E)-α, β-ungesättigten Carbonsäuren durch Samariumdiiodid (SmI2) katalysierte Reaktion mit Aldehyden.
Zur Synthese von Natriumbis(2-pyridylthio)acetat-Liganden durch Reaktion mit 2-Mercaptopyridin Gegenwart von NaOH.

Specifications

Synonyme

Dibromessigsäure, 97% | DIBROMESSIGSÄURE [HSDB] | Dibromessigsäure 1000 microg/mL in Methyl-tert-butylether | Tox21_202297 | FT-0632681 | LMFA01090076 | NCGC00257152-01 | 2,2-Dibromethansäure | DTXSID1023815 | HSDB 7622

Spezifikationen & Reinheit

≥97%

Storage

Argon charged,Room temperature

Verschickt in

Normal

Aktionsart

ACTIVATOR

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 504752338
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752338
• Kanonisches Lächeln: C(C(=O)O)(Br)Br
• IUPAC Name: 2,2-dibromoacetic acid
• InChIKey: SIEILFNCEFEENQ-UHFFFAOYSA-N
• INCHI: 1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6)
• Isomere SMILES: C(C(=O)O)(Br)Br
• WGK Deutschland: 3
• RTECS: AG5980000
• Molekulargewicht: 217.84
• Reaxy-Rn: 1700457
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1700457&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Alpha-halocarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Alpha-halocarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha-halocarboxylic acids
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-halocarboxylic acid - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom.
• External Descriptors: Halogenated fatty acids

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.

DOI: 10.1186/s13321-016-0174-y

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VDR Tclin Vitamin D receptor (26531 Activities)

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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Lymphoblastoid cell (5959 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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Salmonella typhimurium (15756 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Hygroscopic
• Flammpunkt (°F): 235.4 °F
• Flammpunkt (°C): 113 °C
• Siedepunkt (°C): 128-130ºC16 mm Hg
• Schmelzpunkt (°C): 32-38 °C
• Molekulargewicht: 217.840 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 217.84 Da
• Monoisotopic Mass: 215.842 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 60.600
• 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

Referenzen

1. Chunge Wu, Yicui Wang, Xuewen Cai, Yao Wu, Erdeng Du, Lu Zheng, Mingguo Peng.  (2023)  Investigating haloacetic acids - human serum albumin interactions: A comprehensive approach using multi-spectroscopy, DFT calculations, and molecular docking.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2023.137143]

2. Yang Yang, Wei Ma, Baiyang Chen, Chong Peng, Wang Luo, Huan He.  (2022)  Determining haloacetic acids in drinking water by one-pump column-switching ion chromatography: An online and cost-effective tool for matrix removal and sample enrichment.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2022.107997]

3. Wei Ma, Wenyu Li, Yang Yang, Jie Yang, Baiyang Chen, Yuefeng Xie.  (2022)  Derivatization-free multi-step extraction for trace haloacetic acids analysis with ion chromatography: Performance and mechanisms.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:35605503] [10.1016/j.jhazmat.2022.129166]

4. Lei Wang, Yanan Sun, Baiyang Chen.  (2018)  Rejection of haloacetic acids in water by multi-stage reverse osmosis: Efficiency, mechanisms, and influencing factors.  WATER RESEARCH,      [PMID:30056322] [10.1016/j.watres.2018.07.045]

5. Lei Wang, Ruilan Niu, Baiyang Chen, Liwei Wang, Guan Zhang.  (2017)  A comparison of photodegradation kinetics, mechanisms, and products between chlorinated and brominated/iodinated haloacetic acids in water.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2017.08.086]

6. Yu-Jia Nong, Qian-Yuan Wu, Yuan-Chu Qin, Zi-Bo Jing, Er-Dong Wang, Qing Bai, Wen-Long Wang.  (2025)  Enhanced Photolysis of Sulfite by Far-UVC (222 nm) and Efficient Photoreductive Degradation and Dehalogenation of Halogenated Organic Pollutants.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:40761014] [10.1021/acs.est.5c04240]

7. Xueyun Wei, Baorong Zhang, Zhuomin Zhang, Gongke Li.  (2025)  Defective UiO-66-NH2 enrichment medium for effective extraction and sensitive analysis of haloacetic acid disinfection by-products in tea drinks.  TALANTA,      [PMID:40483809] [10.1016/j.talanta.2025.128424]

8. Xiaoyu Mao, Dashuang Mo, Mengzhu Lv.  (2025)  Bromoacetic acid and dibromoacetic acid induce cardiotoxicity in larval zebrafish by triggering oxidative stress.  COMPARATIVE BIOCHEMISTRY AND PHYSIOLOGY C-TOXICOLOGY & PHARMACOLOGY,      [PMID:41120048] [10.1016/j.cbpc.2025.110377]

9. Baoquan Liu, Lianchong Shao, Jiayun Yu, Feipeng Huang, Chengpu Chu, Shaoping Tong, Laiquan Li, Huan Wu, Yinghua Xu, Bin Liu.  (2026)  Electrochemical hydrogenation of halogenated disinfection byproducts in drinking water purification.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2026.137108]

10. Yujie Chai, Fupeng Li, Huawei Shi, Junjun Cao, Shuai Wang, Yan Wang, Gaohui Liu, Ruiyan Xiong, Junqi Gan, Chuanjie Fang, Liping Zhu.  (2026)  Dual polyethyleneimine-incorporated nanofibrous membranes for ultra-efficient adsorptive removal of haloacetic acids from water.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2026.137652]