2-Amino-4-bromophenol - ≥98% , CAS No.40925-68-6

CAS: 40925-68-6 Cat. No.: A123465 Formula: C₆H₆BrNO Molecular Weight: 188.02 Beilstein Registry Number: 3236448 EC Number: 627-173-0

GRADE & PURITY ≥98%

Synonyms

AC-1070 | FT-0602128 | SCHEMBL282322 | Z385458142 | Phenol, 2-amino-4-bromo- | SY013005 | AKOS005206940 | A6818 | MFCD00235171 | A842829 | CCG-326086 | STK399763 | DTXSID00326075 | 2-Amino-4-bromophenol, >=94% | BCP9000087 | 4-BROMO-2-AMINOPHENOL | 2-amin

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

Reactant for: 1.Preparation of (aryl)oxadiazolobenzoxazinones via Suzuki-Miyaura reaction. 2.Copper-catalyzed oxidative amination of benzoxazoles and related azoles via C-H and C-N bond activation. 3.Synthesis of N-(alkoxyphenyl)-aminocarbonylbenzoic acid derivatives as protein tyrosine phophatase 1B inhibitors. 4. Preparation of lipophilic deoxy-xylulose-phosphate reductoisomerase inhibitors. 5.Synthesis of benzoxazole benzenesulfonamides as allosteric inhibitors of fructose-1,6-bisphosphatase.

application：

Reactant for:

Preparation of (aryl)oxadiazolobenzoxazinones via Suzuki-Miyaura reaction

Copper-catalyzed oxidative amination of benzoxazoles and related azoles via C-H and C-N bond activation

Synthesis of N-(alkoxyphenyl)-aminocarbonylbenzoic acid derivatives as protein tyrosine phophatase 1B inhibitors

Preparation of lipophilic deoxy-xylulose-phosphate reductoisomerase inhibitors

Synthesis of benzoxazole benzenesulfonamides as allosteric inhibitors of fructose-1,6-bisphosphatase

Specifications

Synonyms

AC-1070 | FT-0602128 | SCHEMBL282322 | Z385458142 | Phenol, 2-amino-4-bromo- | SY013005 | AKOS005206940 | A6818 | MFCD00235171 | A842829 | CCG-326086 | STK399763 | DTXSID00326075 | 2-Amino-4-bromophenol, >=94% | BCP9000087 | 4-BROMO-2-AMINOPHENOL | 2-amin

Specifications & Purity

≥98%

Storage

Store at 2-8°C,Protected from light,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

Pubchem Sid

488189618

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488189618

Canonical Smiles

C1=CC(=C(C=C1Br)N)O

IUPAC Name

2-amino-4-bromophenol

InChIKey

JHRIPENGTGSNPJ-UHFFFAOYSA-N

INCHI

1S/C6H6BrNO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,8H2

Isomeric SMILES

C1=CC(=C(C=C1Br)N)O

WGK Germany

3

Molecular Weight

188.02

Beilstein

3236448

Reaxy-Rn

3236448

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3236448&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Halophenols
        • Level5 Bromophenols
          • Level6 P-bromophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Bromophenols
• Direct Parent: P-bromophenols
• Alternative Parents: o-Aminophenols Aniline and substituted anilines Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Primary amines Organopnictogen compounds Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminophenol - O-aminophenol - Aniline or substituted anilines - 4-bromophenol - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Amine - Organonitrogen compound - Organobromide - Organohalogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-bromophenols. These are bromophenols carrying a iodine at the C4 position of the benzene ring.
• 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: light & air sensitive；Heat sensitive；Moisture sensitive
• Melt Point(°C): 133°C
• Molecular Weight: 188.020 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 186.963 Da
• Monoisotopic Mass: 186.963 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 99.100
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 40925-68-6, the molecular formula is C6H6BrNO, and the molecular weight is 188.02 g/mol. InChIKey JHRIPENGTGSNPJ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.