4,4'-methylenebis(3-bromo-N,N-dimethylaniline) - ≥98% , CAS No.63594-70-7

CAS: 63594-70-7 Cat. No.: M941900 Molecular Weight: 412.200

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(C)C1=CC(=C(C=C1)CC2=C(C=C(C=C2)N(C)C)Br)Br
• IUPAC Name: 3-bromo-4-[[2-bromo-4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
• InChIKey: VXGLUOGGGJZILA-UHFFFAOYSA-N
• INCHI: 1S/C17H20Br2N2/c1-20(2)14-7-5-12(16(18)10-14)9-13-6-8-15(21(3)4)11-17(13)19/h5-8,10-11H,9H2,1-4H3
• Molecular Weight: 412.200

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Bromobenzenes Aryl bromides Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Bromobenzene - Halobenzene - Aryl halide - Aryl bromide - Tertiary amine - Organopnictogen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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: 412.200 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 411.997 Da
• Monoisotopic Mass: 409.999 Da
• Topological Polar Surface Area: 6.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 292.000
• 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