Bromonitromethane - ≥90% , CAS No.563-70-2

CAS: 563-70-2 Cat. No.: B113246 分子式: CH₂BrNO₂ 分子量: 139.94 EC番号: 209-258-0

GRADE & PURITY ≥90%

Synonyms

1-bromonitromethane | EG63P9EUR0 | Methane, bromonitro- | Nitrobromomethane | Bromonitromethane | bromo-nitromethane | Bromo-nitro-methane | CCRIS 9456 | monobromonitromethane | bromo(nitro)methane | UNII-EG63P9EUR0 | α-Bromonitromethane | CHEMBL2335229 |

Storage

Room temperature

Shipped In

Normal

概要

Bromonitromethane has been used:

· in production of various protected α-bromo nitroalkane donors (including Fmoc) for use in Umpolung amide synthesis

· in preparation of (Z)-1-bromo-1-nitroalkenes via sodium iodide-catalyzed Henry reaction

· in diastereo- and enantioselective cyclopropanation of β,γ-unsaturated a-ketoesters via domino Michael-addition/intramolecular-alkylation strategy

Specifications

同義語

1-bromonitromethane | EG63P9EUR0 | Methane, bromonitro- | Nitrobromomethane | Bromonitromethane | bromo-nitromethane | Bromo-nitro-methane | CCRIS 9456 | monobromonitromethane | bromo(nitro)methane | UNII-EG63P9EUR0 | α-Bromonitromethane | CHEMBL2335229 |

仕様と純度

≥90%

保管条件

Room temperature

入荷

Normal

純度

≥90%

名前と識別子

• パブケム・シド: 508814537
• カノニカル・スマイル: C([N+](=O)[O-])Br
• IUPAC Name: bromo(nitro)methane
• InChIKey: DNPRVXJGNANVCZ-UHFFFAOYSA-N
• INCHI: 1S/CH2BrNO2/c2-1-3(4)5/h1H2
• 異性体SMILES: C([N+](=O)[O-])Br
• WGKドイツ: 3
• RTECS: PA5360000
• UN番号: 3139
• 分子量: 139.94
• Reaxy-Rn: 1741540
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1741540&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • 分類 Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• 分類: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: C-nitro compounds
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as c-nitro compounds. These are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon.
• External Descriptors: Not available

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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作用メカニズム

化学的性質と物理的性質

• 屈折率: 1.496
• 引火点（°F）: 235.4 °F
• 引火点（°C）: 113 °C
• 沸点（°C）: 146-148°C
• 分子量: 139.940 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 138.927 Da
• Monoisotopic Mass: 138.927 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 39.400
• 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. 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]