3,5-Dibromobenzaldehyde - ≥98% , CAS No.56990-02-4

CAS: 56990-02-4 Cat. No.: D122363 Formula: C₇H₄Br₂O Molecular Weight: 263.91 Beilstein Registry Number: 2573432 EC Number: 611-441-9

GRADE & PURITY ≥98%

Synonyms

FT-0651963 | PS-7344 | Benzaldehyde, 3,5-dibromo- | SY014041 | FT-0614507 | D2832 | 3,5-bis(bromanyl)benzaldehyde | DTXSID80347485 | Z1269139271 | AM20040736 | J-511268 | (3,5-dibromo-phenyl)-methanone | SCHEMBL708554 | 3,5-Dibromobenzaldehyde | 3,5-Dibro

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

Reactant involved in: Suzuki-Miyaura cross-coupling reactions. Synthesis of blue fluorescent dye derivatives for organic light emitting diodes. Sharpless kinetic resolution for the formation of Baylis-Hillman enal adducts. Synthesis of podophyllotoxin mimetic pyridopyrazoles as anticancer agents. Allylic alkylation. Synthesis of C2-symmetric biphosphine ligand I.

Specifications

Synonyms

FT-0651963 | PS-7344 | Benzaldehyde, 3,5-dibromo- | SY014041 | FT-0614507 | D2832 | 3,5-bis(bromanyl)benzaldehyde | DTXSID80347485 | Z1269139271 | AM20040736 | J-511268 | (3,5-dibromo-phenyl)-methanone | SCHEMBL708554 | 3,5-Dibromobenzaldehyde | 3,5-Dibro

Specifications & Purity

≥98%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

508808680

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508808680

Canonical Smiles

C1=C(C=C(C=C1Br)Br)C=O

IUPAC Name

3,5-dibromobenzaldehyde

InChIKey

ZLDMZIXUGCGKMB-UHFFFAOYSA-N

INCHI

1S/C7H4Br2O/c8-6-1-5(4-10)2-7(9)3-6/h1-4H

Isomeric SMILES

C1=C(C=C(C=C1Br)Br)C=O

WGK Germany

3

Molecular Weight

263.91

Beilstein

2573432

Reaxy-Rn

2573432

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2573432&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Benzaldehydes Bromobenzenes Aryl bromides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoyl - Benzaldehyde - Aryl-aldehyde - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aldehyde - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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
• x_melt_point_char: 89-93°C
• Molecular Weight: 263.910 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 263.861 Da
• Monoisotopic Mass: 261.863 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 117.000
• 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