3-Bromobenzoic acid - ≥98% , CAS No.585-76-2

CAS: 585-76-2 Cat. No.: B109683 Fórmula: C₇H₅BrO₂ Peso molecular: 201.02 Beilstein Registry Number: 2041792 Número EC: 209-562-3

GRADE & PURITY ≥98%

Synonyms

AB00973544-04 | NSC 3980 | FT-0607488 | SY001482 | EINECS 209-562-3 | HY-Y0188 | NSC 32739 | BBL025793 | 3-bromophenyl carboxylic acid | 3-Bromobenzoic acid, 98% | SCHEMBL5023 | 3-BROMOBENZOIC ACID | 3-Bromo-benzoic acid | NCGC00246888-02 | AI3-08854 | 3-

Storage

Protected from light,Room temperature

Shipped In

Normal

Descripción general

Usually used as test solute in the determination of acidity constants by capillary zone electrophoresis, internal standard to study the retention mechanisms of an unmodified and a hydroxylated polystyrene-divinylbenzene polymer by solid-phase extraction.And also used in synthesis of N-(1,1-dimethyl-2-hydroxyethyl)-3-bromobenzamide.

Specifications

Sinónimos

AB00973544-04 | NSC 3980 | FT-0607488 | SY001482 | EINECS 209-562-3 | HY-Y0188 | NSC 32739 | BBL025793 | 3-bromophenyl carboxylic acid | 3-Bromobenzoic acid, 98% | SCHEMBL5023 | 3-BROMOBENZOIC ACID | 3-Bromo-benzoic acid | NCGC00246888-02 | AI3-08854 | 3-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Protected from light,Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488181345

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181345

Sonrisas canónicas

C1=CC(=CC(=C1)Br)C(=O)O

IUPAC Name

3-bromobenzoic acid

InChIKey

VOIZNVUXCQLQHS-UHFFFAOYSA-N

INCHI

1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)

Isómeros SMILES

C1=CC(=CC(=C1)Br)C(=O)O

WGK Alemania

3

Número ONU

3261

Grupo de embalaje

II

Peso molecular

201.02

Beilstein

2041792

Reaxy-Rn

2041792

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2041792&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 3-halobenzoic acids Benzoic acids Benzoyl derivatives Bromobenzenes Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzoyl - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Insoluble in water.
• Sensibilidad: Light sensitive.
• Punto de ebullición (°C): >280°C
• Punto de fusión (°C): 155°C
• Peso molecular: 201.020 g/mol
• XLogP3: 2.900
• 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: 136.000
• 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

Preguntas frecuentes

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 room temperature, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 585-76-2, the molecular formula is C7H5BrO2, and the molecular weight is 201.02 g/mol. InChIKey VOIZNVUXCQLQHS-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.