Bromomalonaldehyde - ≥97% , CAS No.2065-75-0

CAS: 2065-75-0 Cat. No.: B122442 Molecular Weight: 150.96 EC Number: 430-470-6

GRADE & PURITY ≥97%

Synonyms

Bromomalonaldehyde | bromo-malonaldehyde | Isopropyl 4,4'-dichlorobenzilate | methyl?4-bromobutanoate | MFCD00459999 | 2-Bromomalonaldehyde # | AM20090162 | GS-3576 | intermediate of Tegoprazan | SCHEMBL310025 | DTXSID60174690 | BCP27013 | Brommalondialde

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Used in the formation of glyoxal-derived adducts from substituted guanines Used to construct a 1,4-dihydroquinoline bearing a C-3 chiral sulfoxide group which functions as an annelated NADH model in the enantioselective reduction of methyl benzoylformate to methyl mandelate.

Specifications

Synonyms

Bromomalonaldehyde | bromo-malonaldehyde | Isopropyl 4, 4'-dichlorobenzilate | methyl?4-bromobutanoate | MFCD00459999 | 2-Bromomalonaldehyde # | AM20090162 | GS-3576 | intermediate of Tegoprazan | SCHEMBL310025 | DTXSID60174690 | BCP27013 | Brommalondialde

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C(=O)C(C=O)Br
• IUPAC Name: 2-bromopropanedial
• InChIKey: SURMYNZXHKLDFO-UHFFFAOYSA-N
• INCHI: 1S/C3H3BrO2/c4-3(1-5)2-6/h1-3H
• Isomeric SMILES: C(=O)C(C=O)Br
• WGK Germany: 3
• Molecular Weight: 150.96
• Reaxy-Rn: 1740169
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1740169&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dicarbonyl compounds
• Alternative Parents: Alpha-bromoaldehydes Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,3-dicarbonyl compound - Alpha-bromoaldehyde - Organic oxide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aldehyde - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any 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

• Sensitivity: air sensitive; Hygroscopic; heat sensitive
• Melt Point(°C): 132-136°C
• Molecular Weight: 150.960 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 149.932 Da
• Monoisotopic Mass: 149.932 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 53.800
• 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