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Thiourea,N-[4-(trifluoromethyl)phenyl]-

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Name

Thiourea,N-[4-(trifluoromethyl)phenyl]-

EINECS N/A
CAS No. 1736-72-7 Density 1.457 g/cm3
PSA 70.14000 LogP 3.13420
Solubility N/A Melting Point 142-146 °C
Formula C8H7F3N2S Boiling Point 269.9 °C at 760 mmHg
Molecular Weight 220.218 Flash Point 117 °C
Transport Information N/A Appearance N/A
Safety 26-36/37 Risk Codes 36/37/38-43
Molecular Structure Molecular Structure of 1736-72-7 (1-[4-(TRIFLUOROMETHYL)PHENYL]-2-THIOUREA) Hazard Symbols IrritantXi
Synonyms

Thiourea,[4-(trifluoromethyl)phenyl]- (9CI);Urea, 2-thio-1-(a,a,a-trifluoro-p-tolyl)- (7CI,8CI);1-[4-(Trifluoromethyl)phenyl]thiourea;N-[4-(Trifluoromethyl)phenyl]thiourea;[4-(Trifluoromethyl)phenyl]thiourea;1-[4-(trifluoromethyl)phenyl]thiourea;4-(Trifluoromethyl)phenylthiourea;Thiourea, N-[4-(trifluoromethyl)phenyl]-;

Article Data 18

Thiourea,N-[4-(trifluoromethyl)phenyl]- Specification

The Thiourea,N-[4-(trifluoromethyl)phenyl]-, with the CAS registry number 1736-72-7, has the systematic name of 1-[4-(trifluoromethyl)phenyl]thiourea. It belongs to the following product categories: Organic Building Blocks; Sulfur Compounds; Thioureas. And the molecular formula of the chemical is C8H7F3N2S.

The characteristics of Thiourea,N-[4-(trifluoromethyl)phenyl]- are as followings: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.74; (4)ACD/LogD (pH 7.4): 1.74; (5)ACD/BCF (pH 5.5): 12.41; (6)ACD/BCF (pH 7.4): 12.41; (7)ACD/KOC (pH 5.5): 211.1; (8)ACD/KOC (pH 7.4): 211.09; (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: 1.599; (14)Molar Refractivity: 51.66 cm3; (15)Molar Volume: 151 cm3; (16)Polarizability: 20.48×10-24cm3; (17)Surface Tension: 48.6 dyne/cm; (18)Density: 1.457 g/cm3; (19)Flash Point: 117 °C; (20)Enthalpy of Vaporization: 50.8 kJ/mol; (21)Boiling Point: 269.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00707 mmHg at 25°C. 

Uses of Thiourea,N-[4-(trifluoromethyl)phenyl]-: It can be used to produce 4-Trifluoromethylphenylthiourea. This reaction will need reagent 5% aq. NaOH. The reaction time is 12 minutes with temperature of 80-85°C, and the yield is about 90%.   

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it may also cause sensitization by skin contact. Therefore, you had better take the following instructions: Wear suitable protective clothing and gloves, and 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: S=C(Nc1ccc(cc1)C(F)(F)F)N
(2)InChI: InChI=1/C8H7F3N2S/c9-8(10,11)5-1-3-6(4-2-5)13-7(12)14/h1-4H,(H3,12,13,14)
(3)InChIKey: OWTDDZMFRLUBQI-UHFFFAOYAL

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