2-Bromo-3-(dimethylamino)acrolein - ≥96% , CAS No.26387-66-6

CAS: 26387-66-6 Cat. No.: B468118 Molecular Weight: 178.03 EC Number: 631-086-3

GRADE & PURITY ≥96%

Synonyms

J-016408 | 2-bromo-3-(dimethylamino)prop-2-enal | SCHEMBL1670167 | ACBSCWFIKSDJLP-HYXAFXHYSA- | InChI=1/C5H8BrNO/c1-7(2)3-5(6)4-8/h3-4H,1-2H3/b5-3- | EN300-104547 | 2-Propenal, 2-bromo-3-(dimethylamino)- | 2-Bromo-3-(dimethylamino)acrolein | BBA38766 | EN

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

J-016408 | 2-bromo-3-(dimethylamino)prop-2-enal | SCHEMBL1670167 | ACBSCWFIKSDJLP-HYXAFXHYSA- | InChI=1/C5H8BrNO/c1-7(2)3-5(6)4-8/h3-4H, 1-2H3/b5-3- | EN300-104547 | 2-Propenal, 2-bromo-3-(dimethylamino)- | 2-Bromo-3-(dimethylamino)acrolein | BBA38766 | EN

Specifications & Purity

≥96%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CN(C)C=C(C=O)Br
• IUPAC Name: (Z)-2-bromo-3-(dimethylamino)prop-2-enal
• InChIKey: ACBSCWFIKSDJLP-HYXAFXHYSA-N
• INCHI: 1S/C5H8BrNO/c1-7(2)3-5(6)4-8/h3-4H,1-2H3/b5-3-
• Isomeric SMILES: CN(C)/C=C(/C=O)\Br
• WGK Germany: 3
• Molecular Weight: 178.03
• Reaxy-Rn: 2409559
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2409559&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha,beta-unsaturated carbonyl compounds
          • Level6 Alpha,beta-unsaturated aldehydes
            • Level7 Enals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated aldehydes
• Direct Parent: Enals
• Alternative Parents: Vinylogous amides Trialkylamines Vinyl bromides Enamines Bromoalkenes Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Enal - Vinylogous amide - Tertiary amine - Tertiary aliphatic amine - Enamine - Vinyl bromide - Vinyl halide - Haloalkene - Bromoalkene - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Aldehyde - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.
• 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: 178.030 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 176.979 Da
• Monoisotopic Mass: 176.979 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 109.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1