Cas no 871239-58-6 (2-(5-bromo-2-pyridyl)-2-methyl-propanenitrile)

2-(5-bromo-2-pyridyl)-2-methyl-propanenitrile structure
871239-58-6 structure
Product Name:2-(5-bromo-2-pyridyl)-2-methyl-propanenitrile
CAS No:871239-58-6
MF:C9H9BrN2
MW:225.085160970688
MDL:MFCD08166395
CID:829890
PubChem ID:11586622
Update Time:2024-10-26

2-(5-bromo-2-pyridyl)-2-methyl-propanenitrile Chemical and Physical Properties

Names and Identifiers

    • 2-(5-Bromopyridin-2-yl)-2-methylpropanenitrile
    • 2-(5-bromo-2-pyridyl)-2-methyl-propanenitrile
    • 5-Bromo-α,α-dimethyl-2-pyridineacetonitrile (ACI)
    • 2-(5-Bromopyridin-2-yl)-2-methylpropionitrile
    • WJB23958
    • CS-0435375
    • 871239-58-6
    • SCHEMBL1403854
    • MFCD08166395
    • AS-41355
    • EN300-703125
    • DB-024688
    • 2-(5-Bromopyridin-2-yl);-2-methylpropanenitrile
    • 2-(5-Bromo-pyridin-2-yl)-2-methyl-propionitrile
    • LCFRTRIRICENNR-UHFFFAOYSA-N
    • DTXSID90468998
    • AKOS016003358
    • MDL： MFCD08166395
    • Inchi： 1S/C9H9BrN2/c1-9(2,6-11)8-4-3-7(10)5-12-8/h3-5H,1-2H3
    • InChI Key： LCFRTRIRICENNR-UHFFFAOYSA-N
    • SMILES： N#CC(C)(C)C1C=CC(Br)=CN=1

Computed Properties

  • Exact Mass: 223.99500
  • Monoisotopic Mass: 223.99491g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 1
  • Complexity: 204
  • 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
  • XLogP3: 2.2
  • Topological Polar Surface Area: 36.7?2

Experimental Properties

  • Density: 1.416
  • Melting Point: 90-91℃
  • PSA: 36.68000
  • LogP: 2.64528

2-(5-bromo-2-pyridyl)-2-methyl-propanenitrile 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-bromo-2-pyridyl)-2-methyl-propanenitrile Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Sodium bis(trimethylsilyl)amide Solvents: Toluene ,  Tetrahydrofuran ;  1 h, 0 °C; overnight, rt
Reference
Mild and Practical Method for the α-Arylation of Nitriles with Heteroaryl Halides
Klapars, Artis; et al, Journal of Organic Chemistry, 2005, 70(24), 10186-10189

Production Method 2

Reaction Conditions
1.1 Reagents: Sodium bis(trimethylsilyl)amide Solvents: Tetrahydrofuran ;  rt → -20 °C; -20 - -5 °C; 18 h, -20 - -5 °C
1.2 Reagents: Ammonium chloride Solvents: Water ;  0 - 10 °C
Reference
Multigram Synthesis of α- and γ-((Hetero)cyclo)alkylpyridines through α-Arylation of (Hetero)aliphatic Nitriles
Sierov, Dmytro I.; et al, European Journal of Organic Chemistry, 2023, 26(34),

2-(5-bromo-2-pyridyl)-2-methyl-propanenitrile Raw materials

2-(5-bromo-2-pyridyl)-2-methyl-propanenitrile Preparation Products

2-(5-bromo-2-pyridyl)-2-methyl-propanenitrile Related Literature

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