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4-(Trifluoromethyl)benzophenone

  • Name 4-(Trifluoromethyl)benzophenone
  • EINECS211-974-3
  • CAS No. 728-86-9
  • Density1.244 g/cm3
  • PSA17.07000
  • LogP3.93640
  • SolubilityN/A
  • Melting Point114-116 °C(lit.)
  • FormulaC14H9F3O
  • Boiling Point309.2 °C at 760 mmHg
  • Molecular Weight250.22
  • Flash Point153 °C
  • Transport InformationN/A
  • Appearanceoff-white to beige crystalline solid
  • Safety26
  • Risk Codes36/37/38
  • Molecular Structure
    Molecular Structure of 728-86-9 (4-(Trifluoromethyl)benzophenone)
  • Hazard SymbolsIrritantXi
  • SynonymsIrritantXi
  • Article Data197

4-(Trifluoromethyl)benzophenone Specification

The 4-(Trifluoromethyl)benzophenone, with the CAS registry number 728-86-9 and EINECS registry number 211-974-3, has the systematic name and IUPAC name of phenyl-[4-(trifluoromethyl)phenyl]methanone. It is a kind of off-white to beige crystalline solid, and the molecular formula of the chemical is C14H9F3O.

The characteristics of 4-(Trifluoromethyl)benzophenone are as followings: (1)ACD/LogP: 4.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.15; (4)ACD/LogD (pH 7.4): 4.15; (5)ACD/BCF (pH 5.5): 839.04; (6)ACD/BCF (pH 7.4): 839.04; (7)ACD/KOC (pH 5.5): 4309.67; (8)ACD/KOC (pH 7.4): 4309.67; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 61.02 cm3; (15)Molar Volume: 201 cm3; (16)Polarizability: 24.19×10-24cm3; (17)Surface Tension: 33.6 dyne/cm; (18)Density: 1.244 g/cm3; (19)Flash Point: 153 °C; (20)Enthalpy of Vaporization: 54.99 kJ/mol; (21)Boiling Point: 309.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00065 mmHg at 25°C. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c2ccc(C(=O)c1ccccc1)cc2
(2)InChI: InChI=1/C14H9F3O/c15-14(16,17)12-8-6-11(7-9-12)13(18)10-4-2-1-3-5-10/h1-9H
(3)InChIKey: OHTYZZYAMUVKQS-UHFFFAOYAY

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