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3,5-Dichlorophenylthiourea

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Name

3,5-Dichlorophenylthiourea

EINECS -0
CAS No. 107707-33-5 Density 1.563 g/cm3
PSA 70.14000 LogP 3.42220
Solubility N/A Melting Point 177-179 °C
Formula C7H6Cl2N2S Boiling Point 323.3 °C at 760 mmHg
Molecular Weight 221.11 Flash Point 149.3 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 107707-33-5 (3,5-Dichlorophenylthiourea) Hazard Symbols R22:Harmful if swallowed.;
Synonyms

Thiourea,(3,5-dichlorophenyl)- (9CI);3,5-Dichlorophenylthiourea;Thiourea,N-(3,5-dichlorophenyl)-;NSC 523950;

Article Data 10

3,5-Dichlorophenylthiourea Specification

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

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