Hydrazinecarbothioamide,2-[(2-chlorophenyl)methylene]- supplier

Name
2-CHLOROBENZALDEHYDE THIOSEMICARBAZONE
EINECS
CAS No. 5706-78-5
Article Data24
CAS DataBase
Density 1.36 g/cm³
Solubility
Melting Point 207-210°C (dec.)
Formula C₈H₈ClN₃S
Boiling Point 351.9 °C at 760 mmHg
Molecular Weight 213.691
Flash Point 166.6 °C
Transport Information
Appearance
Safety
Risk Codes R36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms [[(2-Chlorophenyl)methylidene]amino]thiourea;{[(1E)-2-(2-Chlorophenyl)-1-azavinyl]amino}aminomethane-1-thione;1-(2'-Chloro benzyl)-thiosemicarbazone;2-(2-Chlorobenzylidene)hydrazine-1-carbothioamide;
PSA 82.50000
LogP 2.59830

Hydrazinecarbothioamide,2-[(2-chlorophenyl)methylene]- Specification

The Hydrazinecarbothioamide,2-[(2-chlorophenyl)methylene]-, with the CAS registry number 5706-78-5, is also known as 2-(2-Chlorobenzylidene)hydrazine-1-carbothioamide. This chemical's molecular formula is C₈H₈ClN₃S and molecular weight is 213.69. What's more, its IUPAC name is [(E)-(2-chlorophenyl)methylideneamino]thiourea. Its classification code is Drug/Therapeutic Agent.

Physical properties of Hydrazinecarbothioamide,2-[(2-chlorophenyl)methylene]- are: (1)ACD/LogP: 2.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.55; (4)ACD/LogD (pH 7.4): 2.55; (5)ACD/BCF (pH 5.5): 51.06; (6)ACD/BCF (pH 7.4): 51.02; (7)ACD/KOC (pH 5.5): 581.07; (8)ACD/KOC (pH 7.4): 580.61; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 50.93 Å²; (13)Index of Refraction: 1.643; (14)Molar Refractivity: 56.81 cm³; (15)Molar Volume: 157 cm³; (16)Polarizability: 22.52×10^-24cm³; (17)Surface Tension: 47.7 dyne/cm; (18)Density: 1.36 g/cm³; (19)Flash Point: 166.6 °C; (20)Enthalpy of Vaporization: 59.66 kJ/mol; (21)Boiling Point: 351.9 °C at 760 mmHg; (22)Vapour Pressure: 3.99E-05 mmHg at 25°C.

Uses of Hydrazinecarbothioamide,2-[(2-chlorophenyl)methylene]-: it can be used to produce [2-(2-chloro-phenyl)-4-oxo-thiazolidin-3-yl]-thiourea by heating. It will need solvent dioxane. The yield is about 76%.

Hydrazinecarbothioamide,2-[(2-chlorophenyl)methylene]- can be used to produce [2-(2-chloro-phenyl)-4-oxo-thiazolidin-3-yl]-thiourea by heating

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccccc1/C=N/NC(=S)N
(2)Std. InChI: InChI=1S/C8H8ClN3S/c9-7-4-2-1-3-6(7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)/b11-5+
(3)Std. InChIKey: ZGPJVXICCFYSRT-VZUCSPMQSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	960mg/kg (960mg/kg)		European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 15, Pg. 33, 1980

Product Name

2-CHLOROBENZALDEHYDE THIOSEMICARBAZONE

Hydrazinecarbothioamide,2-[(2-chlorophenyl)methylene]- Specification

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