Cas no 39891-08-2 (2-(5-bromopyridin-3-yl)acetonitrile)

2-(5-bromopyridin-3-yl)acetonitrile structure
39891-08-2 structure
Product Name:2-(5-bromopyridin-3-yl)acetonitrile
CAS No:39891-08-2
MF:C7H5BrN2
MW:197.032000303268
MDL:MFCD06657722
CID:298545
PubChem ID:15005417
Update Time:2025-07-23

2-(5-bromopyridin-3-yl)acetonitrile Chemical and Physical Properties

Names and Identifiers

    • (5-Bromopyridin-3-yl)acetonitrile
    • (5-BROMO-PYRIDIN-3-YL)-ACETONITRILE
    • 2-(5-Bromopyridin-3-yl)acetonitrile
    • 3-Pyridineacetonitrile, 5-bromo-
    • 5-Bromopyridine-3-acetonitrile
    • 3-Pyridineacetonitrile,5-bromo
    • 5-Brom-3-pyridylacetonitril
    • 5-Bromo-3-pyridineacetonitrile
    • SY097632
    • 39891-08-2
    • EN300-216416
    • AS-39147
    • AMY17225
    • J-506120
    • 2-(5-bromanylpyridin-3-yl)ethanenitrile
    • 2-(5-bromo-3-pyridinyl)acetonitrile
    • (5-bromo-3-pyridinyl)acetonitrile
    • SCHEMBL1502549
    • CS-0052264
    • MFCD06657722
    • DTXSID10566849
    • 5-Bromopyridine-3-acetonitrile, AldrichCPR
    • A824784
    • NGSJXAQHUJFHEF-UHFFFAOYSA-N
    • FT-0648570
    • PB14457
    • AKOS015892079
    • 2-(5-bromo-3-pyridyl)acetonitrile
    • 2-(5-bromopyridin-3-yl)acetonitrile
    • MDL: MFCD06657722
    • Inchi: 1S/C7H5BrN2/c8-7-3-6(1-2-9)4-10-5-7/h3-5H,1H2
    • InChI Key: NGSJXAQHUJFHEF-UHFFFAOYSA-N
    • SMILES: BrC1=CN=CC(=C1)CC#N

Computed Properties

  • Exact Mass: 195.96400
  • Monoisotopic Mass: 195.963611
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 1
  • Complexity: 149
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 36.7
  • XLogP3: 1.2

Experimental Properties

  • Density: 1.575
  • Boiling Point: 308.4°C at 760 mmHg
  • Flash Point: 140.3°C
  • Refractive Index: 1.578
  • PSA: 36.68000
  • LogP: 1.91018

2-(5-bromopyridin-3-yl)acetonitrile Customs Data

  • HS CODE:2933399090
  • Customs Data:

    China Customs Code:

    2933399090

    Overview:

    2933399090. Other compounds with non fused pyridine rings in structure. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date

    Summary:

    2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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2-(5-bromopyridin-3-yl)acetonitrile Related Literature

  • 1. Template synthesis of copper(II)lead(II) complexes of new binucleating macrocycles with dissimilar co-ordination sites
    Makoto Tadokoro,Hiroshi Sakiyama,Naohide Matsumoto,Masahito Kodera,Hisashi ōkawa,Sigeo Kida J. Chem. Soc. Dalton Trans. 1992 313

Additional information on 2-(5-bromopyridin-3-yl)acetonitrile

Comprehensive Overview of 2-(5-Bromopyridin-3-yl)acetonitrile (CAS No. 39891-08-2)

2-(5-Bromopyridin-3-yl)acetonitrile (CAS No. 39891-08-2) is a versatile organic compound widely used in pharmaceutical and agrochemical research. This brominated pyridine derivative is particularly valued for its role as a key intermediate in the synthesis of complex molecules. Its unique structure, featuring a cyanoethyl group attached to a 5-bromopyridine ring, makes it a valuable building block in medicinal chemistry and material science.

In recent years, the demand for 2-(5-bromopyridin-3-yl)acetonitrile has surged due to its applications in developing small-molecule inhibitors and biologically active compounds. Researchers are particularly interested in its potential for creating targeted therapies, aligning with the growing trend of precision medicine. The compound's reactivity and selective functionalization capabilities have also made it a subject of interest in catalysis studies and green chemistry initiatives.

The synthesis of 2-(5-bromopyridin-3-yl)acetonitrile typically involves palladium-catalyzed cross-coupling reactions, a method frequently discussed in organic synthesis forums and research publications. Its purification and characterization are critical steps, often analyzed using HPLC, NMR spectroscopy, and mass spectrometry. These techniques ensure the compound meets the high purity standards required for drug discovery applications.

From an industrial perspective, 2-(5-bromopyridin-3-yl)acetonitrile is gaining attention for its role in developing advanced materials, including organic electronics and photoactive compounds. Its electron-withdrawing properties and structural adaptability make it suitable for designing light-emitting diodes (OLEDs) and sensor technologies. This aligns with the increasing focus on sustainable technologies and energy-efficient solutions in the chemical industry.

Safety and handling of 2-(5-bromopyridin-3-yl)acetonitrile follow standard laboratory protocols, with emphasis on proper ventilation and personal protective equipment (PPE). While not classified as hazardous under normal conditions, its storage recommendations include keeping it in a cool, dry place away from strong oxidizers. These precautions are frequently highlighted in chemical safety databases and material safety data sheets (MSDS).

The future prospects of 2-(5-bromopyridin-3-yl)acetonitrile are closely tied to innovations in heterocyclic chemistry and drug design. As the pharmaceutical industry explores more bromine-containing scaffolds for kinase inhibitors and antiviral agents, this compound's relevance continues to grow. Its compatibility with high-throughput screening methods further enhances its utility in modern drug development pipelines.

For researchers seeking custom synthesis or bulk quantities of 2-(5-bromopyridin-3-yl)acetonitrile, several specialty chemical suppliers offer this compound with varying purity grades. The analytical certificates provided with these products are essential for ensuring reproducible results in experimental work. This aspect is particularly important for laboratories focusing on FDA submissions or GMP-compliant production.

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