Cas no 351003-66-2 (1-fluoro-4-isothiocyanato-2-methylbenzene)

1-Fluoro-4-isothiocyanato-2-methylbenzene is a fluorinated aromatic compound featuring both an isothiocyanate (–N=C=S) functional group and a methyl substituent. The isothiocyanate moiety enables selective conjugation with amines, making it valuable for labeling biomolecules such as proteins or peptides in biochemical and biophysical research. The fluorine atom enhances reactivity and can serve as a spectroscopic probe in NMR studies. The methyl group contributes to steric and electronic modulation, influencing binding interactions. This compound is particularly useful in applications requiring stable covalent linkages, such as affinity labeling or fluorescence tagging. Its structural features provide a balance of reactivity and stability, suitable for controlled derivatization in synthetic and analytical workflows.
1-fluoro-4-isothiocyanato-2-methylbenzene structure
351003-66-2 structure
Product Name:1-fluoro-4-isothiocyanato-2-methylbenzene
CAS No:351003-66-2
MF:C8H6FNS
MW:167.203343868256
MDL:MFCD00046806
CID:820787
PubChem ID:2759033
Update Time:2025-06-07

1-fluoro-4-isothiocyanato-2-methylbenzene Chemical and Physical Properties

Names and Identifiers

    • 4-Fluoro-3-methylphenyl isothiocyanate
    • 1-fluoro-4-isothiocyanato-2-methylbenzene
    • MDL: MFCD00046806
    • Inchi: 1S/C8H6FNS/c1-6-4-7(10-5-11)2-3-8(6)9/h2-4H,1H3
    • InChI Key: UNHFKKWNCOJAKR-UHFFFAOYSA-N
    • SMILES: S=C=NC1=CC=C(C(C)=C1)F

Computed Properties

  • Exact Mass: 167.02000
  • Monoisotopic Mass: 167.02
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 1
  • Complexity: 177
  • 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: 3.8
  • Topological Polar Surface Area: 44.4?2

Experimental Properties

  • Density: 1.19
  • Boiling Point: 215?°C(lit.)
  • Flash Point: 110.4°C
  • Refractive Index: n20/D 1.6090(lit.)
  • PSA: 44.45000
  • LogP: 2.86840

1-fluoro-4-isothiocyanato-2-methylbenzene Security Information

  • WGK Germany:3
  • Hazard Category Code: 36/37/38
  • Safety Instruction: 26-36
  • Hazardous Material Identification: Xi

1-fluoro-4-isothiocyanato-2-methylbenzene 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%

1-fluoro-4-isothiocyanato-2-methylbenzene Pricemore >>

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