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CAS No.: | 136547-20-1 |
---|---|
Name: | 4-trifluoromethyl-2-methylthio-pyrimidine |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C6H5F3N2S |
Molecular Weight: | 194.18 |
Synonyms: | 2-(Methylsulfanyl)-4-(trifluoromethyl)pyrimidine; |
Density: | 1.4 g/cm3 |
Boiling Point: | 225.6 °C at 760 mmHg |
Flash Point: | 90.2 °C |
PSA: | 51.08000 |
LogP: | 2.21730 |
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The Pyrimidine, 2-(methylthio)-4-(trifluoromethyl)-, with the CAS registry number 136547-20-1, is also known as 4-Trifluoromethyl-2-methylthio-pyrimidine. This chemical's molecular formula is C6H5F3N2S and molecular weight is 194.18. What's more, its systematic name is 2-(Methylsulfanyl)-4-(trifluoromethyl)pyrimidine.
Physical properties about Pyrimidine, 2-(methylthio)-4-(trifluoromethyl)- are: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.58; (4)ACD/LogD (pH 7.4): 1.58; (5)ACD/BCF (pH 5.5): 9.38; (6)ACD/BCF (pH 7.4): 9.38; (7)ACD/KOC (pH 5.5): 172.76; (8)ACD/KOC (pH 7.4): 172.76; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 51.08 Å2; (13)Index of Refraction: 1.489; (14)Molar Refractivity: 39.97 cm3; (15)Molar Volume: 138.4 cm3; (16)Polarizability: 15.84×10-24 cm3; (17)Surface Tension: 40.4 dyne/cm; (18)Density: 1.4 g/cm3; (19)Flash Point: 90.2 °C; (20)Enthalpy of Vaporization: 44.33 kJ/mol; (21)Boiling Point: 225.6 °C at 760 mmHg; (22)Vapour Pressure: 0.129 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)c1nc(SC)ncc1
(2) InChI: InChI=1/C6H5F3N2S/c1-12-5-10-3-2-4(11-5)6(7,8)9/h2-3H,1H3
(3) InChIKey: RPTPMLRDQUSBRC-UHFFFAOYAW