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Atomfair 3-Bromo-5-cyanobenzoic acid C8H4BrNO2 CAS 453566-14-8

3-Bromo-5-cyanobenzoic acid (CAS No. 453566-14-8) is a high-purity aromatic carboxylic acid derivative with the molecular formula C8H4BrNO2. This compound features both bromo and cyano functional groups ortho to the carboxylic acid moiety, making it a versatile building block for pharmaceutical, agrochemical, and materials science research. Its molecular weight of 226.03 g/mol and precise structural configuration ensure reliable reactivity in cross-coupling reactions, nucleophilic substitutions, and as a precursor for heterocyclic synthesis. Supplied as a white to off-white crystalline powder with ≥95% purity (HPLC), it is ideal for demanding synthetic applications. Store in a cool, dry place under inert conditions to maintain…

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Description

3-Bromo-5-cyanobenzoic acid (CAS No. 453566-14-8) is a high-purity aromatic carboxylic acid derivative with the molecular formula C8H4BrNO2. This compound features both bromo and cyano functional groups ortho to the carboxylic acid moiety, making it a versatile building block for pharmaceutical, agrochemical, and materials science research. Its molecular weight of 226.03 g/mol and precise structural configuration ensure reliable reactivity in cross-coupling reactions, nucleophilic substitutions, and as a precursor for heterocyclic synthesis. Supplied as a white to off-white crystalline powder with ≥95% purity (HPLC), it is ideal for demanding synthetic applications. Store in a cool, dry place under inert conditions to maintain stability.

Properties

  • CAS Number: 453566-14-8
  • Complexity: 232
  • IUPAC Name: 3-bromo-5-cyano-benzoic acid
  • InChI: InChI=1S/C8H4BrNO2/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-3H,(H,11,12)
  • InChI Key: QJJKUQVSSJSXLJ-UHFFFAOYSA-N
  • Exact Mass: 224.94254
  • Molecular Formula: C8H4BrNO2
  • Molecular Weight: 226.03
  • SMILES: C1=C(C=C(C=C1C(=O)O)Br)C#N
  • Topological: 61.1
  • Monoisotopic Mass: 224.94254
  • Synonyms: 3-BROMO-5-CYANOBENZOIC ACID, 453566-14-8, DTXSID40620504, DTXCID30571258, 636-944-0, Benzoic acid, 3-bromo-5-cyano-, MFCD09261037, 3-Bromo-5-cyano-benzoic acid, 3-Bromo-5-cyanobenzoicacid, 3-cyano-5-bromobenzoic acid, SCHEMBL5222297, QJJKUQVSSJSXLJ-UHFFFAOYSA-N, BCP31404, 3-Bromo-5-cyanobenzoic acid, 95%, BBL102882, CL9200, STL556690, AKOS016007469, AB50041, FB12102, AS-19200, DA-23969, SY018578

Application

3-Bromo-5-cyanobenzoic acid is widely used as a key intermediate in the synthesis of active pharmaceutical ingredients (APIs) and functional materials. Its reactive bromo and cyano groups enable Suzuki-Miyaura couplings and other palladium-catalyzed transformations. Researchers employ it in the development of liquid crystals, organic semiconductors, and metal-organic frameworks (MOFs). The compound’s carboxylic acid functionality also facilitates peptide coupling and coordination chemistry applications.

Safety and Hazards

GHS Hazard Statements

  • H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
  • H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Precautionary Statements

  • P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

Hazard Classes and Categories

  • Acute Tox. 4 (100%)
  • Eye Irrit. 2A (97.6%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.

Disclaimer

Intended Use & Restrictions

This product is sold exclusively for laboratory research, analytical testing, or non-commercial purposes.

  • Strictly prohibited: Resale, repackaging, or formulation into commercial products.
  • Not approved for human/animal use, diagnostics, or manufacturing (including pharmaceuticals, agrochemicals, or consumer goods).

Patent & Regulatory Compliance

Certain molecules may be protected by active patents or regulatory restrictions.

  • Buyers must independently verify patent status (e.g., via USPTO/EPO/CNIPA) and comply with local laws.
  • Atomfair LLC does not provide legal assurances regarding patent non-infringement or jurisdictional compliance.

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  • Use this product only as permitted by law.
  • Indemnify Atomfair LLC against all claims arising from misuse, patent infringement, or regulatory violations.

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