2,4-Dinitrobenzylbromide - ≥95% , CAS No.3013-38-5

CAS: 3013-38-5 Cat. No.: D710118 Summenformel: C₇H₅BrN₂O₄ Molekulargewicht: 261.03 EG-Nummer: 679-409-7

GRADE & PURITY ≥95%

Synonyms

1-(Bromomethyl)-2,4-dinitrobenzene | 2,4-Dinitrobenzyl Bromide | o,p-Dinitrobenzyl bromide

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

1-(Bromomethyl)-2,4-dinitrobenzene | 2,4-Dinitrobenzyl Bromide | o,p-Dinitrobenzyl bromide

Spezifikationen & Reinheit

≥95%

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Produkteigenschaften

• ALogP: 2.2

Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CBr
• IUPAC Name: 1-(bromomethyl)-2,4-dinitrobenzene
• InChIKey: ZDBJFAWRZSOCMM-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrN2O4/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14/h1-3H,4H2
• Isomere SMILES: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CBr
• Molekulargewicht: 261.03

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Benzyl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organobromides Organic salts Organic oxides Hydrocarbon derivatives Alkyl bromides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Benzyl bromide - Benzyl halide - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Alkyl halide - Organonitrogen compound - Organobromide - Alkyl bromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organic oxide - Hydrocarbon derivative - Organic cation - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 261.029 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 259.943 Da
• Monoisotopic Mass: 259.943 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 237.000
• 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