Cas no 28170-90-3 (Benzene,1,3-bis(isothiocyanatomethyl)-)

Benzene,1,3-bis(isothiocyanatomethyl)- structure
28170-90-3 structure
Product Name:Benzene,1,3-bis(isothiocyanatomethyl)-
CAS No:28170-90-3
MF:C10H8N2S2
MW:220.313919067383
CID:276952
PubChem ID:34179
Update Time:2025-04-19

Benzene,1,3-bis(isothiocyanatomethyl)- Chemical and Physical Properties

Names and Identifiers

    • Benzene,1,3-bis(isothiocyanatomethyl)-
    • 1,3-bis(isothiocyanatomethyl)benzene
    • 2,4-Pentanedione, 3,3'-[1,3-phenylenebis(methylene)]bis-
    • 3,3'-{1,3-phenylenebis(methylene)bis(2,4-pentanedione)}
    • ACMC-20lwzn
    • CTK3G9765
    • m-xylylenebis(acetylacetone)
    • m-xylylenediisothiocyanate
    • SureCN346630
    • NSC-159971
    • SCHEMBL483536
    • Isothiocyanic acid, m-phenylenedimethylene ester
    • 28170-90-3
    • NSC 159971
    • NSC159971
    • Benzene, 1,3-bis(isothiocyanatomethyl)-
    • ISOTHIOCYANIC ACID m-XYLYLENE ESTER
    • BRN 4999093
    • DTXSID90182445
    • UNII-1Q4IQ92LJI
    • 1Q4IQ92LJI
    • Isothiocanic acid, m-xylylene diester
    • Inchi： 1S/C10H8N2S2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h1-4H,5-6H2
    • InChI Key： MSYVWTFRPITMBO-UHFFFAOYSA-N
    • SMILES： S=C=NCC1C=CC=C(CN=C=S)C=1

Computed Properties

  • Exact Mass: 220.01304
  • Monoisotopic Mass: 220.013
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 4
  • Complexity: 239
  • 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: 4.5
  • Topological Polar Surface Area: 88.9A^2

Experimental Properties

  • Density: 1.14
  • Boiling Point: 371.2°Cat760mmHg
  • Flash Point: 189.5°C
  • Refractive Index: 1.613
  • PSA: 24.72

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