4-PHENOXYPHENYLTHIOUREA

The Thiourea,N-(4-phenoxyphenyl)-, with CAS registry number 76839-21-9, has the systematic name of 1-(4-phenoxyphenyl)thiourea. Besides this, it is also called 4-Phenoxyphenylthiourea. And the chemical formula of this chemical is C₁₃H₁₂N₂OS.

Physical properties of Thiourea,N-(4-phenoxyphenyl)-: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.76; (4)ACD/LogD (pH 7.4): 2.76; (5)ACD/BCF (pH 5.5): 73.17; (6)ACD/BCF (pH 7.4): 73.17; (7)ACD/KOC (pH 5.5): 751.79; (8)ACD/KOC (pH 7.4): 751.8; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 47.8 Å²; (13)Index of Refraction: 1.705; (14)Molar Refractivity: 73.13 cm³; (15)Molar Volume: 188.1 cm³; (16)Polarizability: 28.99×10^-24cm³; (17)Surface Tension: 64.3 dyne/cm; (18)Density: 1.298 g/cm³; (19)Flash Point: 185.6 °C; (20)Enthalpy of Vaporization: 63.19 kJ/mol; (21)Boiling Point: 383.4 °C at 760 mmHg; (22)Vapour Pressure: 4.42E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by N-benzoyl-N'-(4-phenoxy-phenyl)-thiourea. This reaction will need reagent KOH and solvent methanol. The reaction time is 10 min with reaction temperature of 50 ℃. The yield is about 95.6%.

When you are using this chemical, please be cautious about it as the following:
The Thiourea,N-(4-phenoxyphenyl)- is harmful if swallowed, so do not breathe dust. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C(N)Nc2ccc(Oc1ccccc1)cc2
(2)InChI: InChI=1/C13H12N2OS/c14-13(17)15-10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H,(H3,14,15,17)
(3)InChIKey: SSZWMEWZRURHTK-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C13H12N2OS/c14-13(17)15-10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H,(H3,14,15,17)
(5)Std. InChIKey: SSZWMEWZRURHTK-UHFFFAOYSA-N