Cas no 916210-02-1 (2-(Trifluoromethyl)isonicotinonitrile)

2-(Trifluoromethyl)isonicotinonitrile structure
916210-02-1 structure
Product Name:2-(Trifluoromethyl)isonicotinonitrile
CAS No:916210-02-1
MF:C7H3F3N2
MW:172.107331514359
MDL:MFCD11848100
CID:837930
PubChem ID:53403825
Update Time:2024-10-26

2-(Trifluoromethyl)isonicotinonitrile Chemical and Physical Properties

Names and Identifiers

    • 2-(Trifluoromethyl)isonicotinonitrile
    • 2-(trifluoromethyl)pyridine-4-carbonitrile
    • 2-Trifluoromethyl-isonicotinonitrile
    • 2-(Trifluoromethyl)-4-pyridinecarbonitrile (ACI)
    • AKOS015966551
    • 2-?(Trifluoromethyl)?-?4-?pyridinecarbonitrile
    • DA-27563
    • AC-29144
    • EN300-203382
    • SCHEMBL2990873
    • Z1255451137
    • MFCD11848100
    • PS-6669
    • SY043090
    • CS-0373223
    • 916210-02-1
    • DTXSID40695252
    • 2-(trifluoromethyl) isonicotinonitrile
    • SB53502
    • MDL: MFCD11848100
    • Inchi: 1S/C7H3F3N2/c8-7(9,10)6-3-5(4-11)1-2-12-6/h1-3H
    • InChI Key: MLFFNKLBERSEPF-UHFFFAOYSA-N
    • SMILES: N#CC1C=C(C(F)(F)F)N=CC=1

Computed Properties

  • Exact Mass: 172.02500
  • Monoisotopic Mass: 172.02483259g/mol
  • 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
  • XLogP3: 1.3
  • Topological Polar Surface Area: 36.7?2

Experimental Properties

  • Boiling Point: 186.4±35.0℃ at 760 mmHg
  • PSA: 36.68000
  • LogP: 1.97208

2-(Trifluoromethyl)isonicotinonitrile Pricemore >>

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2-(Trifluoromethyl)isonicotinonitrile Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Poly(oxy-1,2-ethanediyl), α-[4-[[3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trime… Solvents: Water ;  rt → 5 °C; 2 - 3 min, 5 °C
1.2 Reagents: tert-Butyl hydroperoxide Solvents: Water ;  5 °C; 44 h, 23 °C
1.3 Reagents: Sodium bicarbonate Solvents: Water ;  23 °C
Reference
Trifluoromethylation of heterocycles in water at room temperature
Fennewald, James C.; Lipshutz, Bruce H., Green Chemistry, 2014, 16(3), 1097-1100

Production Method 2

Reaction Conditions
1.1 Reagents: tert-Butyl hydroperoxide Solvents: Dichloromethane ,  Water ;  0 °C; 0 °C → 23 °C; 40 h, 23 °C
Reference
Innate C-H trifluoromethylation of heterocycles
Ji, Yining; Brueckl, Tobias; Baxter, Ryan D.; Fujiwara, Yuta; Seiple, Ian B.; et al, Proceedings of the National Academy of Sciences of the United States of America, 2011, 108(35), 14411-14415

Production Method 3

Reaction Conditions
1.1 Reagents: tert-Butyl hydroperoxide ,  Pyridine Solvents: Dimethyl sulfoxide ;  1.5 - 2 h, 50 °C
Reference
Radical-Based Regioselective C-H Functionalization of Electron-Deficient Heteroarenes: Scope, Tunability, and Predictability
O'Hara, Fionn; Blackmond, Donna G.; Baran, Phil S., Journal of the American Chemical Society, 2013, 135(32), 12122-12134

2-(Trifluoromethyl)isonicotinonitrile Raw materials

2-(Trifluoromethyl)isonicotinonitrile Preparation Products

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