Cas no 80277-40-3 (2-(4-(Trifluoromethyl)phenyl)-2-oxoacetonitrile)

2-(4-(Trifluoromethyl)phenyl)-2-oxoacetonitrile structure
80277-40-3 structure
Product Name:2-(4-(Trifluoromethyl)phenyl)-2-oxoacetonitrile
CAS No:80277-40-3
MF:C9H4F3NO
MW:199.129372596741
MDL:MFCD04972998
CID:985353
PubChem ID:44890783
Update Time:2024-10-27

2-(4-(Trifluoromethyl)phenyl)-2-oxoacetonitrile Chemical and Physical Properties

Names and Identifiers

    • oxo-(4-trifluoromethyl-phenyl)-acetonitrile
    • 2-oxo-2-(4-(trifluoromethyl)phenyl)acetonitrile
    • 4-(trifluoromethyl)benzoyl cyanide
    • 2-(4-(trifluoromethyl)phenyl)-2-oxoacetonitrile
    • 4-trifluoromethylbenzoylcyanide
    • AB1606
    • α-Oxo-4-(trifluoromethyl)benzeneacetonitrile (ACI)
    • p-(Trifluoromethyl)benzoyl cyanide
    • SB38830
    • MFCD04972998
    • 4-(Trifluoromethyl)benzene-1-carbonyl cyanide
    • SCHEMBL11203708
    • CS-0319403
    • DTXSID50661327
    • Oxo-(4-trifluoromethyl-phenyl)acetonitrile
    • 80277-40-3
    • UNOHHRSTBDNSAW-UHFFFAOYSA-N
    • AS-44607
    • 4-(trifluoromethyl)benzoylcyanide
    • OXO-4-TRIFLUOROMETHYL-PHENYL)-ACETONITRILE
    • AKOS006343074
    • oxo-(4-trifluoromethylphenyl)acetonitrile
    • Oxo-(4-(trifluoromethyl)phenyl)-acetonitrile
    • 2-(4-(Trifluoromethyl)phenyl)-2-oxoacetonitrile
    • MDL： MFCD04972998
    • Inchi： 1S/C9H4F3NO/c10-9(11,12)7-3-1-6(2-4-7)8(14)5-13/h1-4H
    • InChI Key： UNOHHRSTBDNSAW-UHFFFAOYSA-N
    • SMILES： N#CC(C1C=CC(C(F)(F)F)=CC=1)=O

Computed Properties

  • Exact Mass: 199.02400
  • Monoisotopic Mass: 199.02449824g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 2
  • Complexity: 268
  • 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: 3.2
  • Topological Polar Surface Area: 40.9?2

Experimental Properties

  • PSA: 40.86000
  • LogP: 2.41168

2-(4-(Trifluoromethyl)phenyl)-2-oxoacetonitrile Security Information

  • Hazardous Material transportation number：UN 3276
  • Hazard Category Code： 20/21/22
  • Safety Instruction： S26; S36/37/39
  • Risk Phrases：R20/21/22

2-(4-(Trifluoromethyl)phenyl)-2-oxoacetonitrile Customs Data

  • HS CODE：2926909090
  • Customs Data：

    China Customs Code:

    2926909090

    Overview:

    2926909090 Other nitrile based compounds. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

2-(4-(Trifluoromethyl)phenyl)-2-oxoacetonitrile Pricemore >>

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2-(4-(Trifluoromethyl)phenyl)-2-oxoacetonitrile Production Method

Production Method 1

Reaction Conditions
Reference
Unexpected zirconium-mediated multicomponent reactions of conjugated 1,3-butadiynes and monoynes with acyl cyanide derivatives
Yu, Shasha; et al, Chemistry - A European Journal, 2012, 18(44), 13936-13940

Production Method 2

Reaction Conditions
1.1 Reagents: Sodium bisulfite Solvents: Ethyl acetate ,  Water ;  20 h, 40 °C
2.1 Catalysts: Ruthenium(1+), (η6-benzene)chloro[1,2-ethanediylbis[diphenylphosphine-κP]]-, chl… Solvents: Benzene ;  24 h, rt → 120 °C
Reference
Acceptorless and Base-free Dehydrogenation of Cyanohydrin with (η6-Arene)halide(Bidentate Phosphine)ruthenium(II) Complex
Kim, Kicheol; et al, Advanced Synthesis & Catalysis, 2017, 359(19), 3292-3298

Production Method 3

Reaction Conditions
1.1 Solvents: Acetonitrile ;  2 - 4 h, reflux
Reference
Reactions of Zirconocene-1-Aza-1,3-diene Complexes with Acyl Cyanides: Substrate-Dependent Synthesis of Acyl- or Non-Acyl-Substituted Pyrroles
Xiong, Meijun; et al, Organometallics, 2015, 34(23), 5597-5601

Production Method 4

Reaction Conditions
1.1 Solvents: Acetonitrile ;  rt; 4 h, reflux
Reference
Quadruple Functionalized Pyrazole Pharmacophores by One-pot Regioselective [3+2] Cycloaddition of Fluorinated Nitrile Imines and Dicyanoalkenes
Zhou, Yin; et al, Chemistry - An Asian Journal, 2022, 17(15),

Production Method 5

Reaction Conditions
1.1 Catalysts: Ruthenium(1+), (η6-benzene)chloro[1,2-ethanediylbis[diphenylphosphine-κP]]-, chl… Solvents: Benzene ;  24 h, rt → 120 °C
Reference
Acceptorless and Base-free Dehydrogenation of Cyanohydrin with (η6-Arene)halide(Bidentate Phosphine)ruthenium(II) Complex
Kim, Kicheol; et al, Advanced Synthesis & Catalysis, 2017, 359(19), 3292-3298

2-(4-(Trifluoromethyl)phenyl)-2-oxoacetonitrile Raw materials

2-(4-(Trifluoromethyl)phenyl)-2-oxoacetonitrile Preparation Products

2-(4-(Trifluoromethyl)phenyl)-2-oxoacetonitrile Suppliers

Amadis Chemical Company Limited
Gold Member
Audited Supplier Audited Supplier
(CAS:80277-40-3)2-(4-(Trifluoromethyl)phenyl)-2-oxoacetonitrile
Order Number:A839880
Stock Status:in Stock
Quantity:1g
Purity:99%
Pricing Information Last Updated:Friday, 30 August 2024 06:47
Price ($):256.0

2-(4-(Trifluoromethyl)phenyl)-2-oxoacetonitrile Related Literature

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Amadis Chemical Company Limited
(CAS:80277-40-3)2-(4-(Trifluoromethyl)phenyl)-2-oxoacetonitrile
A839880
Purity:99%
Quantity:1g
Price ($):256.0
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