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

CAS: 585-76-2 Cat. No.: B109683 Formula: C₇H₅BrO₂ Peso molecolare: 201.02 Beilstein Registry Number: 2041792 Numero 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

Panoramica

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

Sinonimi

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-

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Protected from light,Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 488181345
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181345
• Sorrisi canonici: 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)
• Isomeri SMILES: C1=CC(=CC(=C1)Br)C(=O)O
• WGK Germania: 3
• Numero UN: 3261
• Gruppo di imballaggio: II
• Peso molecolare: 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
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Insoluble in water.
• Sensibilità: Light sensitive.
• Punto di ebollizione (°C): >280°C
• Punto di fusione (°C): 155°C
• Peso molecolare: 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

Riferimenti

1. Chunfeng Mao, Kai Yin, Chenghan Yang, Guomeng Dong, Guokai Tian, Yiwei Zhang, Yuming Zhou.  (2021)  Fe-based MOFs@Pd@COFs with spatial confinement effect and electron transfer synergy of highly dispersed Pd nanoparticles for Suzuki-Miyaura coupling reaction.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:34785458] [10.1016/j.jcis.2021.10.055]

2. Xiaodan Zhao, Jun Ma, Jin Jiang, Yuhuan Bao, Huiling Liu.  (2016)  Phenols and anilines degradation by permanganate in the absence/presence of carbon nanotubes: Oxidation and dehalogenation.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2016.05.060]

Domande frequenti

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.