2-Bromo-4′-nitroacetophenone - ≥98%(GC) , CAS No.99-81-0

CAS: 99-81-0 Cat. No.: B139518 分子式: O₂NC₆H₄COCH₂Br 分子量: 244.04 Beilstein Registry Number: 393567 EC番号: 202-789-9

GRADE & PURITY ≥98%(GC)

Synonyms

2-Bromo-4`-nitroacetophenone | 2-bromo-4'-nitroaceto phenone | W-100018 | a-bromo-p-nitroacetophenone | MFCD00007356 | NSC 9805 | p-Nitrophenacyl bromide | .omega.-Bromo-4-nitroacetophenone | 2-bromo-1-(4-nitro-phenyl)-ethan-1-one | 2-bromo-1-(4-nitrophen

Storage

Argon charged,Room temperature

Shipped In

Normal

概要

Usually used to study the pKa of the histidine-34 imidazole.

Specifications

同義語

2-Bromo-4`-nitroacetophenone | 2-bromo-4'-nitroaceto phenone | W-100018 | a-bromo-p-nitroacetophenone | MFCD00007356 | NSC 9805 | p-Nitrophenacyl bromide | .omega.-Bromo-4-nitroacetophenone | 2-bromo-1-(4-nitro-phenyl)-ethan-1-one | 2-bromo-1-(4-nitrophen

仕様と純度

≥98%(GC)

保管条件

Argon charged,Room temperature

入荷

Normal

純度

≥98%(GC)

名前と識別子

• パブケム・シド: 488183865
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488183865
• カノニカル・スマイル: C1=CC(=CC=C1C(=O)CBr)[N+](=O)[O-]
• IUPAC Name: 2-bromo-1-(4-nitrophenyl)ethanone
• InChIKey: MBUPVGIGAMCMBT-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrNO3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4H,5H2
• 異性体SMILES: C1=CC(=CC=C1C(=O)CBr)[N+](=O)[O-]
• WGKドイツ: 3
• 分子量: 244.04
• Beilstein: 393567
• Reaxy-Rn: 393567
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=393567&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Aryl alkyl ketones Alpha-haloketones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - Alpha-haloketone - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Alkyl bromide - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Alkyl halide - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• External Descriptors: a bromide

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

関連ターゲット（人間）

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CTSB Tchem Cathepsin B (3822 Activities)

Discover Target: CTSB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility in hot Methanol:very faint turbidity
• 感度: Air Sensitive
• 融点（°C）: 97°C-101°C
• 分子量: 244.040 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 242.953 Da
• Monoisotopic Mass: 242.953 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 206.000
• 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

参考文献

1. Shuwei Cai, Shuzhong Wang, Dongxu Wei, Haijun Niu, Wen Wang, Xuduo Bai.  (2018)  Multifunctional polyamides containing pyrrole unit with different triarylamine units owning electrochromic, electrofluorochromic and photoelectron conversion properties.  JOURNAL OF ELECTROANALYTICAL CHEMISTRY,      [PMID:] [10.1016/j.jelechem.2018.01.039]

2. Zhuxin Zhou, Lunjun Qu, Tingting Yang, Jinglan Wen, Yi Zhang, Zhenguo Chi, Siwei Liu, Xudong Chen, Jiarui Xu.  (2016)  Nonvolatile electrical switching behavior and mechanism of functional polyimides bearing a pyrrole unit: influence of different side groups.  RSC Advances,  6  (58): (52798-52809).  [PMID:] [10.1039/C6RA11615A]

よくある質問

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 99-81-0, the molecular formula is C8H6BrNO3, and the molecular weight is 244.04 g/mol. InChIKey MBUPVGIGAMCMBT-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.