Cas no 89877-62-3 (6-Cyanophthalide)

6-Cyanophthalide structure
6-Cyanophthalide structure
Product Name:6-Cyanophthalide
CAS No:89877-62-3
MF:C9H5NO2
MW:159.141502141953
MDL:MFCD03428560
CID:712420
PubChem ID:13289562
Update Time:2024-10-26

6-Cyanophthalide Chemical and Physical Properties

Names and Identifiers

    • 3-Oxo-1,3-dihydroisobenzofuran-5-carbonitrile
    • 6-Cyanophthalide
    • 3-oxo-1H-2-benzofuran-5-carbonitrile
    • 5-Isobenzofurancarbonitrile,1,3-dihydro-3-oxo-
    • 1-oxo-1,3-dihydroisobenzofuran-6-carbonitrile
    • 3-Oxo-phthalan-5-carbonitril
    • 3-oxo-phthalan-5-carbonitrile
    • 5-Isobenzofurancarbonitrile,1,3-dihydro-3-oxo
    • 6-cyanoisobenzofuran-1(3H)-one
    • 1,3-Dihydro-3-oxo-5-isobenzofurancarbonitrile (ACI)
    • 3-Oxo-1,3-dihydro-2-benzofuran-5-carbonitrile
    • AS-50138
    • 1,3-Dihydro-3-oxo-5-isobenzofurancarbonitrile
    • AKOS006278370
    • SCHEMBL148003
    • SHFPTPKYWROKQJ-UHFFFAOYSA-N
    • DB-126736
    • 89877-62-3
    • 1,3-Dihydro-1-oxoisobenzofuran-6-carbonitrile
    • CS-0040506
    • DTXSID80534934
    • MFCD03428560
    • O11042
    • 5-Isobenzofurancarbonitrile, 1,3-dihydro-3-oxo-
    • MDL: MFCD03428560
    • Inchi: 1S/C9H5NO2/c10-4-6-1-2-7-5-12-9(11)8(7)3-6/h1-3H,5H2
    • InChI Key: SHFPTPKYWROKQJ-UHFFFAOYSA-N
    • SMILES: N#CC1C=C2C(OCC2=CC=1)=O

Computed Properties

  • Exact Mass: 159.03200
  • Monoisotopic Mass: 159.032028402g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 0
  • Complexity: 253
  • 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
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: nothing
  • Topological Polar Surface Area: 50.1?2

Experimental Properties

  • Density: 1.36
  • Melting Point: 193-195°C
  • Boiling Point: 391.03°C at 760 mmHg
  • Flash Point: 190.046°C
  • Refractive Index: 1.607
  • PSA: 50.09000
  • LogP: 1.22868

6-Cyanophthalide Customs Data

  • HS CODE:2932209090
  • Customs Data:

    China Customs Code:

    2932209090

    Overview:

    2932209090. Other lactones. 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:

    2932209090. other lactones. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

6-Cyanophthalide Pricemore >>

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6-Cyanophthalide Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Sodium nitrite ,  Hydrochloric acid Solvents: Water ;  0 °C
1.2 Reagents: Cuprous cyanide Solvents: Water ;  0 °C; 0 °C → rt; 3.5 h, rt
Reference
Discovery of Potent Indenoisoquinoline Topoisomerase I Poisons Lacking the 3-Nitro Toxicophore
Beck, Daniel E.; Abdelmalak, Monica; Lv, Wei; Reddy, P. V. Narasimha; Tender, Gabrielle S.; et al, Journal of Medicinal Chemistry, 2015, 58(9), 3997-4015

Production Method 2

Reaction Conditions
1.1 Reagents: Tetrabutylammonium bromide ,  Sodium persulfate Solvents: Acetonitrile ;  18 h, 80 °C
Reference
Peroxydisulfate-Mediated Transition-Metal-Free Oxidative C(sp3)-H Bond Lactonization
Nozawa-Kumada, Kanako; Kurosu, Satoshi; Shigeno, Masanori ; Kondo, Yoshinori, Asian Journal of Organic Chemistry, 2019, 8(7), 1080-1083

Production Method 3

Reaction Conditions
1.1 Reagents: Potassium peroxymonosulfate sulfate (2KHSO5.KHSO4.K2SO4) Catalysts: 2-Iodo-3,4,5,6-tetramethylbenzoic acid Solvents: Acetonitrile ,  Water ;  8 h, 30 °C
Reference
Facile organocatalytic domino oxidation of diols to lactones by in situ-generated TetMe-IBX
Jhulki, Samik; Seth, Saona; Mondal, Manas; Moorthy, Jarugu Narasimha, Tetrahedron, 2014, 70(13), 2286-2293

6-Cyanophthalide Raw materials

6-Cyanophthalide Preparation Products

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