Cas no 79002-39-4 (1-Benzofuran-5-carbonitrile)

1-Benzofuran-5-carbonitrile is a heterocyclic organic compound featuring a benzofuran core substituted with a cyano group at the 5-position. This structure imparts versatility in synthetic applications, particularly as a key intermediate in pharmaceuticals, agrochemicals, and material science. Its electron-withdrawing nitrile group enhances reactivity, facilitating further functionalization through nucleophilic addition or cyclization reactions. The compound's stability and well-defined reactivity profile make it valuable for constructing complex molecular frameworks. It is commonly utilized in the synthesis of biologically active molecules, including potential therapeutic agents. High purity grades are available to ensure consistent performance in research and industrial processes. Proper handling and storage are recommended due to its sensitivity to moisture and light.
1-Benzofuran-5-carbonitrile structure
1-Benzofuran-5-carbonitrile structure
Product Name:1-Benzofuran-5-carbonitrile
CAS No:79002-39-4
MF:C9H5NO
MW:143.142102003098
MDL:MFCD05664402
CID:60045
PubChem ID:2795184
Update Time:2025-06-09

1-Benzofuran-5-carbonitrile Chemical and Physical Properties

Names and Identifiers

    • Benzofuran-5-carbonitrile
    • 1-Benzofuran-5-carbonitrile
    • 1-Benzofurane-5-carbonitrile
    • 5-benzofurancarbonitrile
    • 5-cyano-1-benzofuran
    • 5-cyanobenzo(b)furan
    • 5-CYANO-BENZOFURAN
    • CYANOBENZOFURAN
    • PubChem9873
    • benzo[b]furan-5-carbonitrile
    • SXFQAFFSEZRQCJ-UHFFFAOYSA-N
    • FCH835874
    • BDBM50037780
    • RW3182
    • SBB086282
    • MB03560
    • RP01347
    • CM10753
    • AS06441
    • 1-benzofuran-5-
    • FT-0650792
    • SCHEMBL827799
    • AMY22124
    • 79002-39-4
    • DTXSID30383570
    • AKOS006282086
    • SY002469
    • J-504224
    • EN300-1165274
    • DS-12924
    • CHEMBL3358216
    • 1-benzofuran-5-carbonitrile, AldrichCPR
    • MFCD05664402
    • 5-Cyanobenzo[b]furan
    • 5-Cyanobenzofuran
    • DB-011832
    • MDL: MFCD05664402
    • Inchi: 1S/C9H5NO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5H
    • InChI Key: SXFQAFFSEZRQCJ-UHFFFAOYSA-N
    • SMILES: N#CC1C=C2C(OC=C2)=CC=1

Computed Properties

  • Exact Mass: 143.03700
  • Monoisotopic Mass: 143.037
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 0
  • Complexity: 193
  • 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: 36.9
  • XLogP3: 2

Experimental Properties

  • Density: 1.22
  • Melting Point: 84 °C
  • Boiling Point: 260.8°C at 760 mmHg
  • Flash Point: 111.6 °C
  • Refractive Index: 1.627
  • PSA: 36.93000
  • LogP: 2.30448

1-Benzofuran-5-carbonitrile Security Information

1-Benzofuran-5-carbonitrile Customs Data

  • HS CODE:2932999099
  • Customs Data:

    China Customs Code:

    2932999099

    Overview:

    2932999099. Other heterocyclic compounds containing only oxygen heteroatoms. 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

    Summary:

    2932999099. other heterocyclic compounds with oxygen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

1-Benzofuran-5-carbonitrile Pricemore >>

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1-Benzofuran-5-carbonitrile Production Method

Production Method 1

Reaction Conditions
1.1 Solvents: Dimethylformamide ;  12 h, reflux
Reference
Systematic structure-activity relationship (SAR) exploration of diarylmethane backbone and discovery of a highly potent novel uric acid transporter 1 (URAT1) inhibitor
Cai, Wenqing; Wu, Jingwei; Liu, Wei; Xie, Yafei; Liu, Yuqiang; et al, Molecules, 2018, 23(2), 252/1-252/38

Production Method 2

Reaction Conditions
1.1 Catalysts: Grubbs second generation catalyst Solvents: Dichloromethane ;  6 h, reflux
Reference
Design and synthesis of C3-symmetric molecules containing oxepine and benzofuran moieties via Metathesis
Kotha, Sambasivarao; Solanke, Balaji. U.; Gupta, Naveen Kumar, Journal of Molecular Structure, 2021, 1244,

Production Method 3

Reaction Conditions
1.1 Catalysts: Bis(1,5-cyclooctadiene)nickel ,  1,2-Bis(dicyclohexylphosphino)ethane Solvents: o-Xylene ;  24 h, 140 °C; 140 °C → rt
1.2 Reagents: Potassium hydroxide Solvents: Water ;  3 h, 50 °C
Reference
Nickel-catalyzed reversible functional group metathesis between aryl nitriles and aryl thioethers
Delcaillau, Tristan; Boehm, Philip; Morandi, Bill, ChemRxiv, 2020, 1, 1-8

Production Method 4

Reaction Conditions
1.1 Reagents: Sodium amide Catalysts: Cupric nitrate ,  4,4′-Dimethyl [2,2′-bipyridine]-4,4′-dicarboxylate Solvents: Dimethylformamide ;  20 h, 130 °C
Reference
Difluorocarbene-Based Cyanation of Aryl Iodides
Zhang, Yin-Xiang; Xiao, Xuan; Fu, Zhi-Hong; Lin, Jin-Hong; Guo, Yu; et al, Synlett, 2020, 31(7), 713-717

Production Method 5

Reaction Conditions
1.1 Solvents: N-Methyl-2-pyrrolidone ;  24 h, 200 °C
Reference
Identification of 4-(2-furanyl)pyrimidin-2-amines as Janus kinase 2 inhibitors
Wang, Yazhou; Huang, Wei; Xin, Minhang; Chen, Pan; Gui, Li; et al, Bioorganic & Medicinal Chemistry, 2017, 25(1), 75-83

Production Method 6

Reaction Conditions
1.1 Reagents: Potassium acetate Catalysts: Bis(1,5-cyclooctadiene)nickel ,  1,2-Bis(dicyclohexylphosphino)ethane Solvents: 1,4-Dioxane ;  16 h, 110 °C
Reference
Nickel-Catalyzed Cyanation of Aryl Thioethers
Delcaillau, Tristan; Woenckhaus-Alvarez, Adrian; Morandi, Bill, Organic Letters, 2021, 23(18), 7018-7022

Production Method 7

Reaction Conditions
1.1 Reagents: tert-Butanol ,  Hexamethyldisilane Catalysts: Palladium diacetate Solvents: Tetrahydrofuran ;  48 h, 55 °C
Reference
Palladium-Catalyzed Cyanation of Arenediazonium Tetrafluoroborate Derivatives with 2-(Piperidin-1-yl)acetonitrile as the Cyano Source
Ahmad, Muhammad Siddique ; Shafiq, Zahid; Meguellati, Kamel, Synthesis, 2022, 54(13), 3077-3084

Production Method 8

Reaction Conditions
1.1 Reagents: Tris(trimethylsilyl)silane ,  Bromotrimethylsilane ,  1,8-Diazabicyclo[5.4.0]undec-7-ene Catalysts: Nickel iodide (NiI2) ,  4,4′-Bis(1,1-dimethylethyl)-2,2′-bipyridine Solvents: Toluene ;  16 h, 50 °C
Reference
Photochemically Enabled, Ni-Catalyzed Cyanation of Aryl Halides
Yan, Yonggang; Sun, Jinjin; Li, Gang; Yang, Liu; Zhang, Wei; et al, Organic Letters, 2022, 24(12), 2271-2275

Production Method 9

Reaction Conditions
1.1 Catalysts: Chloro(η5-cyclopentadienyl)bis(triphenylphosphine)ruthenium Solvents: Pyridine ;  1 h, 90 °C
Reference
Cycloisomerization of aromatic homo- and bis-homopropargylic alcohols via catalytic Ru vinylidenes: formation of benzofurans and isochromenes
Varela-Fernandez, Alejandro; Gonzalez-Rodriguez, Carlos; Varela, Jesus A.; Castedo, Luis; Saa, Carlos, Organic Letters, 2009, 11(22), 5350-5353

1-Benzofuran-5-carbonitrile Raw materials

1-Benzofuran-5-carbonitrile Preparation Products

1-Benzofuran-5-carbonitrile Suppliers

Amadis Chemical Company Limited
Gold Member
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(CAS:79002-39-4)1-Benzofuran-5-carbonitrile
Order Number:A839548
Stock Status:in Stock
Quantity:5g
Purity:99%
Pricing Information Last Updated:Friday, 30 August 2024 06:46
Price ($):205.0
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Amadis Chemical Company Limited
(CAS:79002-39-4)1-Benzofuran-5-carbonitrile
A839548
Purity:99%
Quantity:5g
Price ($):205.0
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