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

CAS: 563-70-2 Cat. No.: B113246 Fórmula: CH₂BrNO₂ Peso molecular: 139.94 Número CE: 209-258-0

GRAU & PUREZA ≥90%

Synonyms

1-bromonitrometano | EG63P9EUR0 | Metano, bromonitro- | Nitrobromometano | Bromonitrometano | bromo-nitrometano | Bromo-nitro-metano | CCRIS 9456 | monobromonitrometano | bromo(nitro)metano | UNII-EG63P9EUR0 | α-Bromonitrometano | CHEMBL2335229 |

Storage

Room temperature

Shipped In

Normal

Visão geral

O bromonitrometano tem sido utilizado

- na produção de vários dadores de α-bromo nitroalcanos protegidos (incluindo Fmoc) para utilização na síntese de amidas de Umpolung

- na preparação de (Z)-1-bromo-1-nitroalcenos através da reação de Henry catalisada por iodeto de sódio

- na ciclopropanação diastereo- e enantioselectiva de a-cetoésteres β,γ-insaturados através da estratégia de adição de Michael dominó/alquilação intramolecular

Especificações

Sinónimos

1-bromonitrometano | EG63P9EUR0 | Metano, bromonitro- | Nitrobromometano | Bromonitrometano | bromo-nitrometano | Bromo-nitro-metano | CCRIS 9456 | monobromonitrometano | bromo(nitro)metano | UNII-EG63P9EUR0 | α-Bromonitrometano | CHEMBL2335229 |

Especificações e pureza

≥90%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥90%

Nomes e identificadores

Pubchem Sid

508814537

Sorrisos canónicos

C([N+](=O)[O-])Br

IUPAC Name

bromo(nitro)methane

InChIKey

DNPRVXJGNANVCZ-UHFFFAOYSA-N

INCHI

1S/CH2BrNO2/c2-1-3(4)5/h1H2

SMILES isoméricas

C([N+](=O)[O-])Br

WGK Alemanha

3

RTECS

PA5360000

Número UN

3139

Peso molecular

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
    • Classe Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Classe: 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
• Descrição: 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

Alvos associados (humanos)

F2 Tclin Thrombin (11687 Activities)

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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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Alvos associados (não humanos)

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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Mecanismos de ação

Propriedades químicas e físicas

• Índice de refração: 1.496
• Ponto de inflamação (°F): 235.4 °F
• Ponto de inflamação (°C): 113 °C
• Ponto de ebulição (°C): 146-148°C
• Peso molecular: 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