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CAS No.: | 715-60-6 |
---|---|
Name: | 1-PENTAFLUOROPHENYL-2-THIOUREA |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C7H3F5N2S |
Molecular Weight: | 242.17 |
Synonyms: | 1-(Pentafluorophenyl)thiourea; |
Density: | 1.747 g/cm3 |
Melting Point: | 156-158 °C |
Boiling Point: | 211.6 °C at 760 mmHg |
Flash Point: | 81.8 °C |
Hazard Symbols: | Xi |
PSA: | 70.14000 |
LogP: | 2.81090 |
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The Thiourea,N-(2,3,4,5,6-pentafluorophenyl)-, with the CAS registry number of 715-60-6, is also known as 1-(Pentafluorophenyl)thiourea. Its molecular formula is C7H3F5N2S and molecular weight is 242.17. What's more, its IUPAC name is (2,3,4,5,6-Pentafluorophenyl)thiourea.
Physical properties about the Thiourea,N-(2,3,4,5,6-pentafluorophenyl)- are: (1)ACD/LogP: 2.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.01; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 19.67; (6)ACD/BCF (pH 7.4): 19.44; (7)ACD/KOC (pH 5.5): 293.6; (8)ACD/KOC (pH 7.4): 290.05; (9)#H bond acceptors: 2; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 38.57 Å2; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 46.65 cm3; (15)Molar Volume: 138.6 cm3; (16)Surface Tension: 54.9 dyne/cm; (17)Density: 1.747 g/cm3; (18)Flash Point: 81.8 °C; (19)Enthalpy of Vaporization: 44.79 kJ/mol; (20)Boiling Point: 211.6 °C at 760 mmHg; (21)Vapour Pressure: 0.181 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: S=C(Nc1c(F)c(F)c(F)c(F)c1F)N
(2) InChI: InChI=1/C7H3F5N2S/c8-1-2(9)4(11)6(14-7(13)15)5(12)3(1)10/h(H3,13,14,15)
(3) InChIKey: YKRHDLIKBWNPJI-UHFFFAOYAJ