Cas no 95727-86-9 (5-(trifluoromethyl)pyridine-2-carbonitrile)

5-(trifluoromethyl)pyridine-2-carbonitrile structure
95727-86-9 structure
Product Name:5-(trifluoromethyl)pyridine-2-carbonitrile
CAS No:95727-86-9
MF:C7H3F3N2
MW:172.107331514359
MDL:MFCD08690162
CID:61801
PubChem ID:1535372
Update Time:2024-10-25

5-(trifluoromethyl)pyridine-2-carbonitrile Chemical and Physical Properties

Names and Identifiers

    • 5-(Trifluoromethyl)picolinonitrile
    • 5-(trifluoromethyl)pyridine-2-carbonitrile
    • 2-(5-(TRIFLUOROMETHYL)PYRIDIN-2-YL)ACETONITRILE
    • 2-Cyano-5-(trifluoromethyl)pyridine
    • 2-Pyridinecarbonitrile, 5-(trifluoromethyl)-
    • 5-Trifluoromethyl-pyridine-2-carbonitrile
    • 5-(Trifluoromethyl)-2-pyridinecarbonitrile (ACI)
    • 2-Cyano-5-trifluoromethylpyridine
    • 5-Trifluoromethylpyridine-2-carbonitrile
    • 5-(trifluoromethyl)pyridine-2-carbonitrile,98%
    • AKOS006223896
    • AF-399/32351064
    • Z57012257
    • MFCD01001119
    • AB07941
    • 5-(trifluoromethyl)-2-pyridinecarbonitrile
    • DTXSID80364197
    • SY015711
    • CS-W019550
    • DB-185456
    • J-516454
    • 95727-86-9
    • AC-28220
    • EN300-105961
    • SCHEMBL2553743
    • AS-5476
    • MDL: MFCD08690162
    • Inchi: 1S/C7H3F3N2/c8-7(9,10)5-1-2-6(3-11)12-4-5/h1-2,4H
    • InChI Key: WDSCJULUXJSJOX-UHFFFAOYSA-N
    • SMILES: N#CC1C=CC(C(F)(F)F)=CN=1

Computed Properties

  • Exact Mass: 172.02500
  • Monoisotopic Mass: 172.025
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 1
  • Complexity: 202
  • 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: 36.7A^2
  • XLogP3: 1.8

Experimental Properties

  • Density: 1.37
  • Melting Point: 42-43°C
  • Boiling Point: 232.3℃ at 760 mmHg
  • Flash Point: 94.3℃
  • Refractive Index: 1.456
  • Water Partition Coefficient: Slightly soluble in water.
  • PSA: 36.68000
  • LogP: 1.97208

5-(trifluoromethyl)pyridine-2-carbonitrile Security Information

5-(trifluoromethyl)pyridine-2-carbonitrile 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%

5-(trifluoromethyl)pyridine-2-carbonitrile Pricemore >>

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5-(trifluoromethyl)pyridine-2-carbonitrile Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Pyridine ;  2 h, reflux
Reference
Preparation of 3,5-diaryl-1,2,4-oxadiazoles and analogs as activators of caspases and inducers of apoptosis.
, World Intellectual Property Organization, , ,

Production Method 2

Reaction Conditions
1.1 Reagents: Hydroxyamine hydrochloride ,  2(1H)-Pyrimidinone, tetrahydro-1,3-dimethyl-, hydrochloride (1:1) Solvents: Acetonitrile ;  3 - 4 h, 60 °C
Reference
HCl·DMPU-assisted one-pot and metal-free conversion of aldehydes to nitriles
Mudshinge, Sagar R.; Potnis, Chinmay S.; Xu, Bo; Hammond, Gerald B., Green Chemistry, 2020, 22(13), 4161-4164

Production Method 3

Reaction Conditions
1.1 Catalysts: Tetrakis(triphenylphosphine)palladium Solvents: Dimethylformamide ;  overnight, 80 °C
Reference
Preparation of (tetrahydropyranylamino)cyclopentanecarbonyl-substituted fused azaheterocycles as modulators of cytokine receptors such as CCR2
, World Intellectual Property Organization, , ,

Production Method 4

Reaction Conditions
Reference
Preparation of benzanilide compounds as pesticides
, Japan, , ,

Production Method 5

Reaction Conditions
Reference
Preparation of benzanilide derivatives as pesticides
, World Intellectual Property Organization, , ,

Production Method 6

Reaction Conditions
1.1 Reagents: Trifluoromethanesulfonic anhydride Solvents: Chloroform ;  rt; 1 h, rt
1.2 3 h, 60 °C; < 60 °C
1.3 Reagents: 4-Methylmorpholine ;  17 h, 60 °C; 60 °C → rt
1.4 Reagents: Sodium bicarbonate Solvents: Water ;  rt
Reference
C-H Cyanation of 6-Ring N-Containing Heteroaromatics
Elbert, Bryony L.; Farley, Alistair J. M.; Gorman, Timothy W.; Johnson, Tarn C.; Genicot, Christophe; et al, Chemistry - A European Journal, 2017, 23(59), 14733-14737

Production Method 7

Reaction Conditions
1.1 Reagents: Triethylamine ,  Trifluoromethanesulfonic anhydride Solvents: Dichloromethane ;  rt; 2 h, rt
1.2 Catalysts: Tetrakis(triphenylphosphine)palladium Solvents: Dimethylformamide ;  overnight, 80 °C
Reference
Heteroaromatic ureas as vanilloid receptor (VR1) modulators, in particular antagonists, for treating pain and/or inflammation
, World Intellectual Property Organization, , ,

Production Method 8

Reaction Conditions
1.1 Reagents: Polyethylene glycol lauryl ether ,  Poly(methylhydrosiloxane) Catalysts: [2′-(Amino-κN)[1,1′-biphenyl]-2-yl-κC][[5-(diphenylphosphino)-9,9-dimethyl-9H-xa… Solvents: Tetrahydrofuran ,  Water ;  12 h, 65 °C
1.2 Reagents: Sodium bicarbonate Solvents: Water
Reference
Late-stage Pd-catalyzed Cyanations of Aryl/Heteroaryl Halides in Aqueous Micellar Media
Thakore, Ruchita R.; Takale, Balaram S. ; Singhania, Vani; Gallou, Fabrice; Lipshutz, Bruce H., ChemCatChem, 2021, 13(1), 212-216

Production Method 9

Reaction Conditions
1.1 Solvents: Dimethyl sulfoxide ;  2 h, 180 °C; cooled
Reference
Preparation of used azabicyclic compounds that inhibit vanilloid receptor subtype 1 (VR1) receptor
, United States, , ,

Production Method 10

Reaction Conditions
1.1 Solvents: Dimethyl sulfoxide ;  2 h, 180 °C; cooled
Reference
Preparation of fused azabicyclic compounds that inhibit vanilloid receptor subtype 1 (VR1)
, United States, , ,

Production Method 11

Reaction Conditions
Reference
Preparation of heterocyclic compounds for treating hepatitis C virus
, World Intellectual Property Organization, , ,

Production Method 12

Reaction Conditions
Reference
Preparation of phenyl carbamates and their use as agrochemical fungicides and insecticides
, Japan, , ,

Production Method 13

Reaction Conditions
Reference
Preparation of heterocyclyliminophenyl compounds as agricultural and horticultural fungicides and insecticides
, World Intellectual Property Organization, , ,

5-(trifluoromethyl)pyridine-2-carbonitrile Raw materials

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5-(trifluoromethyl)pyridine-2-carbonitrile Related Literature

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