4-Bromo-2,6-dichlorobenzaldehyde - ≥98% , CAS No.111829-72-2

CAS: 111829-72-2 Cat. No.: B586388 Molecular Weight: 253.91

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1Cl)C=O)Cl)Br
• IUPAC Name: 4-bromo-2,6-dichlorobenzaldehyde
• InChIKey: FXYQBYXIEVCPHZ-UHFFFAOYSA-N
• INCHI: 1S/C7H3BrCl2O/c8-4-1-6(9)5(3-11)7(10)2-4/h1-3H
• Isomeric SMILES: C1=C(C=C(C(=C1Cl)C=O)Cl)Br
• Molecular Weight: 253.91
• Reaxy-Rn: 8542556
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8542556&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Benzoyl derivatives Benzaldehydes Bromobenzenes Aryl chlorides Aryl bromides Vinylogous halides Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzaldehyde - Benzoyl - 1,3-dichlorobenzene - Bromobenzene - Aryl-aldehyde - Aryl bromide - Aryl chloride - Aryl halide - Vinylogous halide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aldehyde - Organobromide - Organochloride - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: 253.900 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 251.874 Da
• Monoisotopic Mass: 251.874 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 141.000
• 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