Cas no 306935-83-1 (Benzene,1,5-dichloro-2-isothiocyanato-3-methyl-)

Benzene,1,5-dichloro-2-isothiocyanato-3-methyl- is a halogenated aromatic compound featuring both chloro and isothiocyanate functional groups. Its molecular structure, incorporating reactive isothiocyanate (-NCS) and chloro (-Cl) substituents, makes it a versatile intermediate in organic synthesis, particularly for the preparation of thiourea derivatives and heterocyclic compounds. The presence of electron-withdrawing groups enhances its reactivity in nucleophilic substitution and cyclization reactions. This compound is of interest in pharmaceutical and agrochemical research due to its potential as a building block for bioactive molecules. Careful handling is required due to the reactivity of the isothiocyanate group and potential lachrymatory effects.
Benzene,1,5-dichloro-2-isothiocyanato-3-methyl- structure
306935-83-1 structure
Product Name:Benzene,1,5-dichloro-2-isothiocyanato-3-methyl-
CAS No:306935-83-1
MF:C8H5Cl2NS
MW:218.102998495102
MDL:MFCD00832696
CID:300152
PubChem ID:2736013
Update Time:2025-06-08

Benzene,1,5-dichloro-2-isothiocyanato-3-methyl- Chemical and Physical Properties

Names and Identifiers

    • Benzene,1,5-dichloro-2-isothiocyanato-3-methyl-
    • 1,5-Dichloro-2-isothiocyanato-3-methylbenzene
    • 2,4-dichloro-6-methylphenyl isothiocyanate
    • Benzene, 1,5-dichloro-2-isothiocyanato-3-methyl-
    • A820531
    • MFCD00832696
    • FT-0610028
    • AS-9311
    • 306935-83-1
    • INEPHFOQAAZPOE-UHFFFAOYSA-N
    • 2,4-dichloro-6-methylphenylisothiocyanate
    • AKOS030231157
    • SCHEMBL1021835
    • DTXSID80371083
    • MDL： MFCD00832696
    • Inchi： 1S/C8H5Cl2NS/c1-5-2-6(9)3-7(10)8(5)11-4-12/h2-3H,1H3
    • InChI Key： INEPHFOQAAZPOE-UHFFFAOYSA-N
    • SMILES： ClC1=CC(=CC(C)=C1N=C=S)Cl

Computed Properties

  • Exact Mass: 216.95200
  • Monoisotopic Mass: 216.952
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 1
  • Complexity: 203
  • 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: 4.9
  • Topological Polar Surface Area: 44.4?2

Experimental Properties

  • Density: 1.33
  • Melting Point: 57 °C
  • Boiling Point: 315.1°Cat760mmHg
  • Flash Point: 144.4°C
  • Refractive Index: 1.602
  • PSA: 44.45000
  • LogP: 4.03610

Benzene,1,5-dichloro-2-isothiocyanato-3-methyl- Security Information

  • Hazard Statement： Irritant
  • Hazardous Material Identification： Xi

Benzene,1,5-dichloro-2-isothiocyanato-3-methyl- Customs Data

  • HS CODE：2930909090
  • Customs Data：

    China Customs Code:

    2930909090

    Overview:

    2930909090. Other organic sulfur compounds. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

Benzene,1,5-dichloro-2-isothiocyanato-3-methyl- Pricemore >>

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