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CAS No.: | 2646-31-3 |
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Name: | 4-(4-BROMOPHENYL)-3-THIOSEMICARBAZIDE |
Article Data: | 21 |
Molecular Structure: | |
Formula: | C7H8BrN3S |
Molecular Weight: | 246.131 |
Synonyms: | N-(4-Bromophenyl)hydrazinecarbothioamide;Semicarbazide,4-(p-bromophenyl)-3-thio- (6CI,7CI,8CI);4-p-Bromophenyl-3-thiosemicarbazide;4-(p-Bromophenyl)thiosemicarbazide;4-(4-Bromophenyl)thiosemicarbazide; |
Density: | 1.726 g/cm3 |
Melting Point: | 181-182°C (dec.) |
Boiling Point: | 335.9 °C at 760 mmHg |
Flash Point: | 156.9 °C |
PSA: | 82.17000 |
LogP: | 2.77340 |
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This chemical is called Hydrazinecarbothioamide, N-(4-bromophenyl)-, and it can also be named as 4-(4-bromophenyl)thiosemicarbazide. With the molecular formula of C7H8BrN3S, its molecular weight is 246.13. The CAS registry number of this chemical is 2646-31-3.
Other characteristics of the Hydrazinecarbothioamide, N-(4-bromophenyl)- can be summarised as followings: (1)ACD/LogP: 2.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.1; (4)ACD/LogD (pH 7.4): 2.1; (5)ACD/BCF (pH 5.5): 23.19; (6)ACD/BCF (pH 7.4): 23.08; (7)ACD/KOC (pH 5.5): 330.27; (8)ACD/KOC (pH 7.4): 328.66; (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: 1.748; (14)Molar Refractivity: 57.97 cm3; (15)Molar Volume: 142.5 cm3; (16)Polarizability: 22.98×10-24cm3; (17)Surface Tension: 75.4 dyne/cm; (18)Density: 1.726 g/cm3; (19)Flash Point: 156.9 °C; (20)Enthalpy of Vaporization: 57.9 kJ/mol; (21)Boiling Point: 335.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000116 mmHg at 25°C.
Uses of this chemical: The Hydrazinecarbothioamide, N-(4-bromophenyl)- could react with indole-2,3-dione, and obtain the C15H11BrN4OS. This reaction needs the reagent of aq. ethanol. The yield is 91 %. In addition, this reaction should be taken for 4 hours. The other condition is heating.
You can still convert the following datas into molecular structure:
1.SMILES: Brc1ccc(NC(=S)NN)cc1
2.InChI: InChI=1/C7H8BrN3S/c8-5-1-3-6(4-2-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
3.InChIKey: ACKSCWQUPJXVIC-UHFFFAOYAF