Product Name

  • Name

    4-TRIFLUOROMETHYLBENZYLISOCYANATE

  • EINECS
  • CAS No. 102422-55-9
  • Article Data8
  • CAS DataBase
  • Density 1.219 g/cm3
  • Solubility
  • Melting Point
  • Formula C9H6F3NO
  • Boiling Point 211.707 °C at 760 mmHg
  • Molecular Weight 201.148
  • Flash Point 88.552 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 102422-55-9 (4-TRIFLUOROMETHYLBENZYLISOCYANATE)
  • Hazard Symbols
  • Synonyms 1-(Isocyanatomethyl)-4-(trifluoromethyl)benzene;[4-(Trifluoromethyl)benzyl] isocyanate;3-(Trifluoromethyl)benzylhydrazide;
  • PSA 29.43000
  • LogP 2.54120

4-(Trifluoromethyl)benzyl isocyanate Specification

The systematic name of Benzene,1-(isocyanatomethyl)-4-(trifluoromethyl)- is 1-(isocyanatomethyl)-4-(trifluoromethyl)benzene. With the CAS registry number 102422-55-9, it is also named as 3-(Trifluoromethyl)benzylhydrazide. In addition, its molecular formula is C9H6F3NO and its molecular weight is 201.15.

The other characteristics of Benzene,1-(isocyanatomethyl)-4-(trifluoromethyl)- can be summarized as: (1)ACD/LogP: 3.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 153; (6)ACD/BCF (pH 7.4): 153; (7)ACD/KOC (pH 5.5): 1276; (8)ACD/KOC (pH 7.4): 1276; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.43 Å2; (13)Index of Refraction: 1.464; (14)Molar Refractivity: 45.522 cm3; (15)Molar Volume: 165.024 cm3; (16)Polarizability: 18.046×10-24cm3; (17)Surface Tension: 30.519 dyne/cm; (18)Density: 1.219 g/cm3; (19)Flash Point: 88.552 °C; (20)Enthalpy of Vaporization: 44.8 kJ/mol; (21)Boiling Point: 211.707 °C at 760 mmHg; (22)Vapour Pressure: 0.18 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: FC(F)(F)c1ccc(C\N=C=O)cc1
(2)InChI: InChI=1/C9H6F3NO/c10-9(11,12)8-3-1-7(2-4-8)5-13-6-14/h1-4H,5H2
(3)InChIKey: MBBQXHDBRSSIKS-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C9H6F3NO/c10-9(11,12)8-3-1-7(2-4-8)5-13-6-14/h1-4H,5H2
(5)Std. InChIKey: MBBQXHDBRSSIKS-UHFFFAOYSA-N

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