Cas no 41513-02-4 (1-bromo-4-isocyanato-2-(trifluoromethyl)benzene)

1-bromo-4-isocyanato-2-(trifluoromethyl)benzene structure
41513-02-4 structure
Product Name:1-bromo-4-isocyanato-2-(trifluoromethyl)benzene
CAS No:41513-02-4
MF:C8H3BrF3NO
MW:266.014731645584
MDL:MFCD20429994
CID:328732
PubChem ID:23137217
Update Time:2025-04-19

1-bromo-4-isocyanato-2-(trifluoromethyl)benzene Chemical and Physical Properties

Names and Identifiers

    • 4-BROMO-2-(TRIFLUOROMETHYL)PHENYL ISOCYANATE
    • 484946_ALDRICH
    • 4-bromo-3-(trifluoromethyl)phenyl isocyanate
    • AC1MQOOC
    • AC1Q4ILZ
    • AG-F-47675
    • CTK4I4941
    • GEO-02901
    • 1-bromo-4-isocyanato-2-(trifluoromethyl)benzene
    • AKOS009159386
    • DTXSID30392869
    • A813062
    • J-011985
    • SCHEMBL1149137
    • 4-bromo-1-isocyanato-2-(trifluoromethyl)benzene
    • 41513-02-4
    • MFCD00013871
    • 186589-12-8
    • 4-Bromo-2-(trifluoromethyl)phenyl isocyanate, 96%
    • 4-4-Bromo-2-(trifluoromethyl)phenyl isocyanate
    • MDL: MFCD20429994
    • Inchi: 1S/C8H3BrF3NO/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H
    • InChI Key: UZFHKVBCBXPKKE-UHFFFAOYSA-N
    • SMILES: BrC1C=CC(=C(C(F)(F)F)C=1)N=C=O

Computed Properties

  • Exact Mass: 264.93499
  • Monoisotopic Mass: 264.935
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 1
  • Complexity: 250
  • 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: 4.3
  • Topological Polar Surface Area: 29.4?2

Experimental Properties

  • Density: 1.699?g/mL?at 25?°C(lit.)
  • Boiling Point: 115?°C10?mm Hg(lit.)
  • Flash Point: 230?°F
  • Refractive Index: n20/D 1.524(lit.)
  • PSA: 29.43
  • LogP: 3.43520

1-bromo-4-isocyanato-2-(trifluoromethyl)benzene Security Information

  • Hazardous Material transportation number:UN 2206 6.1/PG 3
  • WGK Germany:3
  • Hazard Category Code: 20/21/22-36/37/38
  • Safety Instruction: 26-36
  • Hazardous Material Identification: Xn
  • Risk Phrases:20/21/22-36/37/38

1-bromo-4-isocyanato-2-(trifluoromethyl)benzene Pricemore >>

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