Cas no 80945-83-1 (2-chloro-1,3-benzothiazole-6-carbonitrile)

2-chloro-1,3-benzothiazole-6-carbonitrile structure
80945-83-1 structure
Product Name:2-chloro-1,3-benzothiazole-6-carbonitrile
CAS No:80945-83-1
MF:C8H3ClN2S
MW:194.640818834305
MDL:MFCD09743933
CID:60278
PubChem ID:21985859
Update Time:2024-10-27

2-chloro-1,3-benzothiazole-6-carbonitrile Chemical and Physical Properties

Names and Identifiers

    • 2-Chlorobenzothiazole-6-carbonitrile
    • 2-Chlorobenzo[d]thiazole-6-carbonitrile
    • 2-chloro-1,3-benzothiazole-6-carbonitrile
    • 2-Chloro-6-cyanobenzothiazole
    • 2-CHLOROBENZOTHIAZOLE-6-CARBONITRIL
    • 6-Benzothiazolecarbonitrile, 2-chloro-
    • AKOS006331862
    • DTXSID30621202
    • CS-W019853
    • DHBTVASVKVLZBJ-UHFFFAOYSA-N
    • BCP27577
    • 2-chlorobenzo[d]thiazole-6-carbonitrile;2-Chlorobenzothiazole-6-carbonitrile
    • A15821
    • MFCD09743933
    • AM20041197
    • SY034146
    • 80945-83-1
    • FS-2804
    • EN300-3180922
    • AC-27162
    • SCHEMBL1032990
    • FT-0649697
    • J-509013
    • 2-Chloro-6-benzothiazolecarbonitrile (ACI)
    • BBL102206
    • STL556005
    • DB-000846
    • MDL: MFCD09743933
    • Inchi: 1S/C8H3ClN2S/c9-8-11-6-2-1-5(4-10)3-7(6)12-8/h1-3H
    • InChI Key: DHBTVASVKVLZBJ-UHFFFAOYSA-N
    • SMILES: N#CC1C=C2C(N=C(S2)Cl)=CC=1

Computed Properties

  • Exact Mass: 193.97100
  • Monoisotopic Mass: 193.971
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 0
  • Complexity: 224
  • 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: 3.3
  • Topological Polar Surface Area: 64.9A^2

Experimental Properties

  • Color/Form: No data available
  • Density: 1.51
  • Melting Point: No data available
  • Boiling Point: 336.6°C at 760 mmHg
  • Flash Point: 157.367°C
  • Refractive Index: 1.7
  • PSA: 64.92000
  • LogP: 2.82138

2-chloro-1,3-benzothiazole-6-carbonitrile Security Information

2-chloro-1,3-benzothiazole-6-carbonitrile Customs Data

  • HS CODE:2934200090
  • Customs Data:

    China Customs Code:

    2934200090

    Overview:

    2934200090. Other compounds containing a benzothiazole ring. 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:

    2934200090. other compounds containing in the structure a benzothiazole ring-system (whether or not hydrogenated), not further fused. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

2-chloro-1,3-benzothiazole-6-carbonitrile Pricemore >>

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2-chloro-1,3-benzothiazole-6-carbonitrile Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Sulfuryl chloride ;  15 min, 20 - 25 °C
1.2 Reagents: Water ;  3 h, 20 - 25 °C
1.3 Reagents: Acetonitrile ,  Water
Reference
Water-Promoted Chlorination of 2-Mercaptobenzothiazoles
Wimmer, Laurin; et al, Synthesis, 2018, 50(10), 2027-2032

Production Method 2

Reaction Conditions
1.1 Solvents: Dimethylformamide ;  3 - 14 h, rt → 130 °C
1.2 Reagents: Hydrochloric acid Solvents: Water ;  130 °C → rt; pH 1 - 2, rt
2.1 Reagents: Sulfuryl chloride ;  15 min, 20 - 25 °C
2.2 Reagents: Water ;  3 h, 20 - 25 °C
2.3 Reagents: Acetonitrile ,  Water
Reference
Water-Promoted Chlorination of 2-Mercaptobenzothiazoles
Wimmer, Laurin; et al, Synthesis, 2018, 50(10), 2027-2032

2-chloro-1,3-benzothiazole-6-carbonitrile Raw materials

2-chloro-1,3-benzothiazole-6-carbonitrile Preparation Products

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