3,5-Dichlorophenylthiourea

The N-(3,5-Dichlorophenyl)thiourea, with the CAS registry number 107707-33-5, is also known as 3,5-Dichlorophenylthiourea. It belongs to the product category of Heterocycles. This chemical's molecular formula is C₇H₆Cl₂N₂S and molecular weight is 221.11. What's more, its systematic name is 1-(3,5-dichlorophenyl)thiourea. It is stable at common pressure and temperature, and it should be sealed and stored in cool, ventilated and dry places. What's more, it should be protected from strong oxides.

Physical properties of N-(3,5-Dichlorophenyl)thiourea are: (1)ACD/LogP: 2.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.8; (4)ACD/BCF (pH 5.5): 79.42; (5)ACD/BCF (pH 7.4): 79.41; (6)ACD/KOC (pH 5.5): 797.22; (7)#H bond acceptors: 2; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 38.57 Å²; (11)Index of Refraction: 1.73; (12)Molar Refractivity: 56.47 cm³; (13)Molar Volume: 141.4 cm³; (14)Surface Tension: 73 dyne/cm; (15)Density: 1.563 g/cm³; (16)Flash Point: 149.3 °C; (17)nthalpy of Vaporization: 56.52 kJ/mol; (18)Boiling Point: 323.3 °C at 760 mmHg; (19)Vapour Pressure: 0.000265 mmHg at 25°C.

Preparation: this chemical can be prepared by 3,5-dichloro-aniline, thiocyanic acid; ammonium salt by heating. This reaction will need reagent benzoyl chloride and solvent acetone with the reaction time of 30 min. The yield is about 88%.

Uses of N-(3,5-Dichlorophenyl)thiourea: it can be used to produce 5,7-dichloro-benzothiazol-2-ylamine at the temperature of 40 - 50 °C. It will need reagent Br₂, AcOH with the reaction time of 4 hours. The yield is about 76%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(NC(=S)N)cc(Cl)c1
(2)InChI: InChI=1S/C7H6Cl2N2S/c8-4-1-5(9)3-6(2-4)11-7(10)12/h1-3H,(H3,10,11,12)
(3)InChIKey: BNJARXOEVLYKDN-UHFFFAOYSA-N