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| CAS No.: | 175277-17-5 |
|---|---|
| Name: | 1-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]-2-THIOUREA |
| Molecular Structure: | |
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| Formula: | C9H6F6N2S |
| Molecular Weight: | 288.216 |
| Synonyms: | 3,5-Bis(trifluoromethyl)phenylthiourea; |
| Density: | 1.561 g/cm3 |
| Melting Point: | 166 °C |
| Boiling Point: | 244.1 °C at 760 mmHg |
| Flash Point: | 101.4 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 20/21/22 |
| Safety: | 22-36/37/39-45 |
| PSA: | 70.14000 |
| LogP: | 4.15300 |
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Specification
The Thiourea,N-[3,5-bis(trifluoromethyl)phenyl]-, with the CAS registry number of 175277-17-5, is also known as 3,5-Bis(trifluoromethyl)phenylthiourea. Its molecular formula is C9H6F6N2S and molecular weight is 288.21. What's more, its IUPAC name is [3,5-Bis(trifluoromethyl)phenyl]thiourea. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, you should ensure the work place is well-ventilated.
Physical properties about the Thiourea,N-[3,5-bis(trifluoromethyl)phenyl]- are: (1)ACD/LogP: 3.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.71; (4)ACD/LogD (pH 7.4): 3.71; (5)ACD/BCF (pH 5.5): 391.02; (6)ACD/BCF (pH 7.4): 390.99; (7)ACD/KOC (pH 5.5): 2495.19; (8)ACD/KOC (pH 7.4): 2494.97; (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: 1.525; (14)Molar Refractivity: 56.64 cm3; (15)Molar Volume: 184.5 cm3; (16)Surface Tension: 37.3 dyne/cm; (17)Density: 1.561 g/cm3; (18)Flash Point: 101.4 °C; (19)Enthalpy of Vaporization: 48.12 kJ/mol; (20)Boiling Point: 244.1 °C at 760 mmHg; (21)Vapour Pressure: 0.0309 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is harmful by inhalation, in contact with skin and if swallowed. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1) SMILES: S=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N
(2) InChI: InChI=1/C9H6F6N2S/c10-8(11,12)4-1-5(9(13,14)15)3-6(2-4)17-7(16)18/h1-3H,(H3,16,17,18)
(3) InChIKey: CWRWOECVPKDZIC-UHFFFAOYAC