Product Name

  • Name

    4-(Trifluoromethylthio)acetophenone

  • EINECS
  • CAS No. 713-67-7
  • Article Data20
  • CAS DataBase
  • Density 1.32 g/cm3
  • Solubility
  • Melting Point 28-32℃
  • Formula C9H7F3OS
  • Boiling Point 204.9 °C at 760 mmHg
  • Molecular Weight 220.215
  • Flash Point 77.7 °C
  • Transport Information
  • Appearance
  • Safety 26-36/37/39
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 713-67-7 (4-(Trifluoromethylthio)acetophenone)
  • Hazard Symbols ToxicT
  • Synonyms 1-(4-TRIFLUOROMETHYLSULFANYL-PHENYL)-ETHANONE;4-(TRIFLUOROMETHYLTHIO)ACETOPHENONE;4-(TRIFLUOROMETHYLTHIO)ACETOPHENONE;4-TRIFLUOROMETHYLMERCAPTOACETOPHENONE;4'-(Trifluoromethylthio)acetophenone
  • PSA 42.37000
  • LogP 3.50110

4-(Trifluoromethylthio)acetophenone Specification

The 4-(Trifluoromethylthio)acetophenone, with the CAS registry number 713-67-7, is also known as 4'-(Trifluoromethylthio)acetophenone. Its molecular formula is C9H7F3OS and its systematic name is 1-{4-[(trifluoromethyl)sulfanyl]phenyl}ethanone. Moreover, this chemical should be sealed in the cool and dry place, away from oxides.

Other characteristics of the 4-(Trifluoromethylthio)acetophenone can be summarised as followings: (1)ACD/LogP: 3.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.37; (4)ACD/LogD (pH 7.4): 3.37; (5)ACD/BCF (pH 5.5): 216.15; (6)ACD/BCF (pH 7.4): 216.15; (7)ACD/KOC (pH 5.5): 1632.4; (8)ACD/KOC (pH 7.4): 1632.4; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 42.37 Å2; (13)Index of Refraction: 1.503; (14)Molar Refractivity: 49.12 cm3; (15)Molar Volume: 166.1 cm3; (16)Polarizability: 19.47×10-24cm3; (17)Surface Tension: 34.6 dyne/cm; (18)Density: 1.32 g/cm3; (19)Flash Point: 77.7 °C; (20)Enthalpy of Vaporization: 44.11 kJ/mol; (21)Boiling Point: 204.9 °C at 760 mmHg; (22)Vapour Pressure: 0.257 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: FC(F)(F)Sc1ccc(cc1)C(=O)C
2.InChI: InChI=1/C9H7F3OS/c1-6(13)7-2-4-8(5-3-7)14-9(10,11)12/h2-5H,1H3
3.InChIKey: TXNFKHHYTGEPRL-UHFFFAOYAP

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