3-(bromomethyl)-N,N-dimethylaniline hydrobromide - ≥95% , CAS No.135334-15-5

CAS: 135334-15-5 Cat. No.: B952980 Molecular Weight: 295.010 EC Number: 864-094-2

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(C)C1=CC=CC(=C1)CBr.Br
• IUPAC Name: 3-(bromomethyl)-N,N-dimethylaniline;hydrobromide
• InChIKey: PWEOIOHVEOBPNV-UHFFFAOYSA-N
• INCHI: 1S/C9H12BrN.BrH/c1-11(2)9-5-3-4-8(6-9)7-10;/h3-6H,7H2,1-2H3;1H
• Molecular Weight: 295.010

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyl halides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl bromides
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Organobromides Hydrocarbon derivatives Hydrobromides Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl bromide - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Tertiary amine - Organic nitrogen compound - Hydrocarbon derivative - Hydrobromide - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Alkyl halide - Alkyl bromide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl bromides. These are organic compounds containing a benzene skeleton substituted with a bromomethyl 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

Chemical and Physical Properties

• Molecular Weight: 295.010 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 294.939 Da
• Monoisotopic Mass: 292.941 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 114.000
• 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: 2

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