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Guanidine,N-[(2-chloro-5-thiazolyl)methyl]-N'-methyl-N''-nitro-, [C(E)]- (210880-92-5)

Identification
Name:Guanidine,N-[(2-chloro-5-thiazolyl)methyl]-N'-methyl-N''-nitro-, [C(E)]-
Synonyms:(E)-1-(2-Chloro-1,3-thiazol-5-ylmethyl)-3-methyl-2-nitroguanidine;
CAS:210880-92-5
Molecular Formula: C6H8ClN5O2S
Molecular Weight: 249.68
InChI: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
Molecular Structure: (C6H8ClN5O2S) (E)-1-(2-Chloro-1,3-thiazol-5-ylmethyl)-3-methyl-2-nitroguanidine;
Properties
Flash Point: 217°C
Boiling Point: 435.2°Cat760mmHg
Density:1.61
Water Solubility:327 MG/L AT 20 ºC
Solubility:Solubility in water: 0.304 (pH 4), 0.340 (pH 10) (both g/L, 20 deg C). In heptane less than 0.00104, xylene 0.0128, dichloromethane 1.32, methanol 6.26, octanol 0.938, acetone 15.2, ethyl acetate 2.03 (all in g/L, 25 deg C)
In water, 327 mg/L at 20 deg C
Specification:

The Clothianidin is an organic compound with the formula C6H8ClN5O2S. The IUPAC name of this chemical is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine. With the CAS registry number 210880-92-5, it is also named as ((E)-1-(2-chloro-1,3-thiazol-5-ylmethyl)-3-methyl-2-nitroguanidine). Besides, it is an insecticide, which should be stored at temperature of 0 - 6 °C.

Physical properties about Clothianidin are: (1)ACD/LogP: 0.40; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 19.68; (5)ACD/KOC (pH 7.4): 19.69; (6)#H bond acceptors: 7; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 105.79 Å2; (10)Index of Refraction: 1.709; (11)Molar Refractivity: 57.74 cm3; (12)Molar Volume: 147.8 cm3; (13)Polarizability: 22.89×10-24cm3; (14)Surface Tension: 69.2 dyne/cm; (15)Density: 1.68 g/cm3; (16)Flash Point: 217 °C; (17)Enthalpy of Vaporization: 69.14 kJ/mol; (18)Boiling Point: 435.2 °C at 760 mmHg; (19)Vapour Pressure: 8.93E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ncc(s1)CN/C(=N/C)N[N+]([O-])=O
(2)InChI: InChI=1/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
(3)InChIKey: PGOOBECODWQEAB-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
(5)Std. InChIKey: PGOOBECODWQEAB-UHFFFAOYSA-N

Flash Point: 217°C
Storage Temperature: 0-6°C
Color: Colorless powder
Safety Data