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

CAS: 563-70-2 Cat. No.: B113246 Formule: CH₂BrNO₂ Poids moléculaire: 139.94 Numéro CE: 209-258-0

QUALITÉ & PURETÉ ≥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

Vue d’ensemble

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

Spécifications

Synonymes

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

Spécifications et pureté

≥90%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥90%

Noms et identifiants

Pubchem Sid

508814537

Sourires canoniques

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

IUPAC Name

bromo(nitro)methane

InChIKey

DNPRVXJGNANVCZ-UHFFFAOYSA-N

INCHI

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

Isomères SMILES

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

WGK Allemagne

3

RTECS

PA5360000

Numéro ONU

3139

Poids moléculaire

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
• Description: 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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Mécanismes d'action

Propriétés chimiques et physiques

• Indice de réfraction: 1.496
• Point d'éclair (°F): 235.4 °F
• Point d'éclair (°C): 113 °C
• Point d'ébullition (°C): 146-148°C
• Poids moléculaire: 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