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

CAS: 563-70-2 Cat. No.: B113246 분자식: CH₂BrNO₂ 분자량: 139.94 EC 번호: 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

개요

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

동의어

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

사양 및 순도

≥90%

보관 조건

Room temperature

배송

Normal

순수함

≥90%

이름과 식별자

• Pubchem Sid: 508814537
• 정식 스마일: C([N+](=O)[O-])Br
• IUPAC Name: bromo(nitro)methane
• InChIKey: DNPRVXJGNANVCZ-UHFFFAOYSA-N
• INCHI: 1S/CH2BrNO2/c2-1-3(4)5/h1H2
• 이성체 SMILES: C([N+](=O)[O-])Br
• WGK 독일: 3
• RTECS: PA5360000
• UN 번호: 3139
• 분자량: 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
    • 분류 Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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METAP1 Tchem Methionine aminopeptidase 1 (614 Activities)

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METAP2 Tchem Methionine aminopeptidase 2 (1512 Activities)

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Calu-6 (398 Activities)

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CAPAN-1 (772 Activities)

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A-431 (6446 Activities)

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HaCaT (4069 Activities)

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MeWo (235 Activities)

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관련 대상(비인간)

murA UDP-N-acetylglucosamine 1-carboxyvinyltransferase (389 Activities)

Discover Target: murA

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Pseudomonas aeruginosa (123386 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 굴절률: 1.496
• 발화점(°F): 235.4 °F
• 발화점(°C): 113 °C
• 끓는점(°C): 146-148°C
• 분자량: 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

참고 문헌

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]