Product Name

  • Name

    4-Fluorobutyl isocyanate

  • EINECS
  • CAS No. 353-16-2
  • Density 0.99g/cm3
  • Solubility
  • Melting Point
  • Formula C5H8FNO
  • Boiling Point 138.6°C at 760 mmHg
  • Molecular Weight 117.14
  • Flash Point 35°C
  • Transport Information
  • Appearance
  • Safety A poison. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx and CN−.
  • Risk Codes
  • Molecular Structure Molecular Structure of 353-16-2 (4-Fluorobutyl isocyanate)
  • Hazard Symbols
  • Synonyms 4-Fluor-butylisocyanat;4-fluoro-butyl isocyanate;3-FLUOROPHENYLUREA;1-Fluor-3-ureido-benzol;N-<3-Fluor-phenyl>-harnstoff;M-fluorophenylurea;1-Fluor-4-isocyanato-butan;
  • PSA 29.43000
  • LogP 1.07190

3-Fluorobutyl isocyanate Chemical Properties

Molecule structure of 3-Fluorobutyl isocyanate (CAS NO.353-16-2) :

IUPAC Name: 1-fluoro-4-isocyanatobutane 
Molecular Weight: 117.121523 g/mol
Molecular Formula: C5H8FNO
Density: 0.99 g/cm3  
Boiling Point: 138.6 °C at 760 mmHg 
Flash Point: 35 °C
Index of Refraction: 1.413
Molar Refractivity: 29.36 cm3
Molar Volume: 117.5 cm3
Polarizability: 11.63*10-24 cm3
Surface Tension: 29 dyne/cm 
Enthalpy of Vaporization: 37.59 kJ/mol
Vapour Pressure: 6.68 mmHg at 25 °C
XLogP3-AA: 2.1
H-Bond Acceptor: 3
Rotatable Bond Count: 4
Exact Mass: 117.058992
MonoIsotopic Mass: 117.058992
Topological Polar Surface Area: 29.4
Heavy Atom Count: 8
Complexity: 88.4
Canonical SMILES: C(CCF)CN=C=O
InChI: InChI=1S/C5H8FNO/c6-3-1-2-4-7-5-8/h1-4H2
InChIKey of 3-Fluorobutyl isocyanate (CAS NO.353-16-2) : WPILDNCAFFGLCC-UHFFFAOYSA-N

3-Fluorobutyl isocyanate Toxicity Data With Reference

1.    

ipr-mus LD50:4700 µg/kg

     JACSAT    Journal of the American Chemical Society. 79 (1957),1956.

3-Fluorobutyl isocyanate Safety Profile

A poison. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx and CN−.

3-Fluorobutyl isocyanate Standards and Recommendations

DOT Classification:  6.1; Label: KEEP AWAY FROM FOOD (UN2207); 6.1; Label: Poison (UN2206); 6.1; Label: Poison, Flammable Liquid (UN3080); 3; Label: Flammable Liquid, Poison (UN2478)

3-Fluorobutyl isocyanate Specification

 3-Fluorobutyl isocyanate (CAS NO.353-16-2) is also called 4-04-00-00610 (Beilstein Handbook Reference) ; BRN 1751311 ; Isocyanic acid, 4-fluorobutyl ester .

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