5-Bromosalicylaldehyde - ≥98%(GC) , CAS No.1761-61-1

CAS: 1761-61-1 Cat. No.: B132288 Molecular Weight: 201.02 Beilstein Registry Number: 8,54 EC Number: 217-167-2

GRADE & PURITY ≥98%(GC)

Synonyms

5-Bromo-2-hydroxybenzaldehyde | 5-Bromo-2-hydroxy-benzaldehyde | MFCD00003330 | BDBM111013 | NSC7310 | NSC-7310 | 0Z65A0A8CE | AI3-31310 | AKOS000118780 | 4-bromo-2-formylphenol | A3911 | 4-Fluoro-1-nitrobenzene | 5-Bromo salicylaldehyde | J-011167 | Q272

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

5-Bromosalicylaldehyde reacts with 1,2-bis(4-chloro-2-aminophenoxy)ethane to yield Schiff base ligand 1,2-bis(2-(5-bromo-2-hydroxybenzilidenamino)-4-chlorophenoxy)ethane. It is the starting reagent for the synthesis of diarylamino-substituted N-methyl tetrahydrosalen ligand

It was used for chemical derivatization during amine quantiifcation in poly (ethylene terephthalate) (PET) film and PET scaffold.

Specifications

Synonyms

5-Bromo-2-hydroxybenzaldehyde | 5-Bromo-2-hydroxy-benzaldehyde | MFCD00003330 | BDBM111013 | NSC7310 | NSC-7310 | 0Z65A0A8CE | AI3-31310 | AKOS000118780 | 4-bromo-2-formylphenol | A3911 | 4-Fluoro-1-nitrobenzene | 5-Bromo salicylaldehyde | J-011167 | Q272

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488184724
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184724
• Canonical Smiles: C1=CC(=C(C=C1Br)C=O)O
• IUPAC Name: 5-bromo-2-hydroxybenzaldehyde
• InChIKey: MKKSTJKBKNCMRV-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H
• Isomeric SMILES: C1=CC(=C(C=C1Br)C=O)O
• WGK Germany: 3
• Molecular Weight: 201.02
• Beilstein: 8,54
• Reaxy-Rn: 774710
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774710&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Aryl-aldehydes
            • Level7 Benzaldehydes
              • Level8 Hydroxybenzaldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes - Aryl-aldehydes - Benzaldehydes
• Direct Parent: Hydroxybenzaldehydes
• Alternative Parents: P-bromophenols Benzoyl derivatives Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Vinylogous acids Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - 4-bromophenol - Benzoyl - 4-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Organobromide - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl 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

Associated Targets(Human)

PTP4A3 Tchem Protein-tyrosine phosphatase 4A3 (173 Activities)

Discover Target: PTP4A3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Gaa Acidic alpha-glucosidase (551 Activities)

Discover Target: Gaa

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Melt Point(°C): 103-106°C
• Molecular Weight: 201.020 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 199.947 Da
• Monoisotopic Mass: 199.947 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 127.000
• 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

References

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