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| CAS No.: | 42135-76-2 |
|---|---|
| Name: | 4-(3-CHLOROPHENYL)-3-THIOSEMICARBAZIDE |
| Molecular Structure: | |
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| Formula: | C7H8ClN3S |
| Molecular Weight: | 201.68 |
| Synonyms: | Semicarbazide,4-(m-chlorophenyl)-3-thio- (6CI);4-(3-Chlorophenyl)thiosemicarbazide;4-(m-Chlorophenyl)-3-thiosemicarbazide;NSC 132373; |
| Density: | 1.458 g/cm3 |
| Melting Point: | 119-120 °C |
| Boiling Point: | 316.3 °C at 760 mmHg |
| Flash Point: | 145.1 °C |
| Hazard Symbols: | R25:Toxic if swallowed.; |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| Transport Information: | UN 2811 |
| PSA: | 82.17000 |
| LogP: | 2.66430 |
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Specification
The Hydrazinecarbothioamide, N-(3-chlorophenyl)-, with the CAS registry number of 42135-76-2, is also known as N-(3-Chlorophenyl)hydrazinecarbothioamide. This chemical's molecular formula C7H8ClN3S is and molecular weight is 201.68. What's more, its IUPAC name is 1-Amino-3-(3-chlorophenyl)thiourea. In addition, it must be stored in airtight containers and placed in a dry, cool place.
Physical properties about Hydrazinecarbothioamide, N-(3-chlorophenyl)- are: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.96; (4)ACD/LogD (pH 7.4): 1.96; (5)ACD/BCF (pH 5.5): 18.26; (6)ACD/BCF (pH 7.4): 18.16; (7)ACD/KOC (pH 5.5): 278.32; (8)ACD/KOC (pH 7.4): 276.86; (9)#H bond acceptors: 3; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 41.81 Å2; (13)Index of Refraction: 1.729; (14)Molar Refractivity: 55.17 cm3; (15)Molar Volume: 138.3 cm3; (16)Surface Tension: 73.9 dyne/cm; (17)Density: 1.458 g/cm3; (18)Flash Point: 145.1 °C; (19)Enthalpy of Vaporization: 55.76 kJ/mol; (20)Boiling Point: 316.3 °C at 760 mmHg; (21)Vapour Pressure: 0.000414 mmHg at 25 °C.
Uses of Hydrazinecarbothioamide, N-(3-chlorophenyl)-: it is used to produce other chemicals. For example, it is used to produce 5-(3-Chloro-phenylamino)-[1,3,4]thiadiazole-2-thiol by heating. The reaction needs reagent KOH and solvent Ethanol. The yield is about 80 %.
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When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of 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: Clc1cc(NC(=S)NN)ccc1
(2) InChI: InChI=1/C7H8ClN3S/c8-5-2-1-3-6(4-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
(3) InChIKey: YUSLJYYTYKWSHL-UHFFFAOYAS