CAS No.25343-69-5,2,6-DIETHYLPHENYL ISOTHIOCYANATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	25343-69-5
Name:	2,6-DIETHYLPHENYL ISOTHIOCYANATE
Article Data:	3

Formula:	C₁₁H₁₃NS
Molecular Weight:	191.297
Synonyms:	Isothiocyanicacid, 2,6-diethylphenyl ester (8CI);1,3-Diethyl-2-isothiocyanatobenzene;2,6-Diethylphenyl isothiocyanate;2,6-Diethylphenyl isothiocyante;
EINECS:	-0
Density:	0.99 g/cm³
Boiling Point:	302.6 °C at 760 mmHg
Flash Point:	141.5 °C
Appearance:	Colorless to Yellow Liquid
Hazard Symbols:	R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
Risk Codes:	20/21/22-36/37/38
Safety:	26-36/37/39
Transport Information:	2810
PSA:	44.45000
LogP:	3.54570

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Specification

This chemical is called Benzene, 1,3-diethyl-2-isothiocyanato-, and its systematic name is 1,3-diethyl-2-isothiocyanatobenzene. With the molecular formula of C₁₁H₁₃NS, its CAS registry number is 25343-69-5. Additionally, this chemical should be sealed in the cool and dry plcace, away from oxides and water.

Other characteristics of the Benzene, 1,3-diethyl-2-isothiocyanato- can be summarised as followings: (1)ACD/LogP: 5.22; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.22; (4)ACD/LogD (pH 7.4): 5.22; (5)ACD/BCF (pH 5.5): 5481.91; (6)ACD/BCF (pH 7.4): 5481.91; (7)ACD/KOC (pH 5.5): 16516.57; (8)ACD/KOC (pH 7.4): 16516.57; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.45 Å²; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 60.69 cm³; (15)Molar Volume: 192.7 cm³; (16)Polarizability: 24.06×10^-24cm³; (17)Surface Tension: 31.8 dyne/cm; (18)Density: 0.99 g/cm³; (19)Flash Point: 141.5 °C; (20)Enthalpy of Vaporization: 52.11 kJ/mol; (21)Boiling Point: 302.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00176 mmHg at 25°C.

Production method of this chemical: The Benzene, 1,3-diethyl-2-isothiocyanato- could be obtained by the reactant of (2,6-diethyl-phenyl)-dithiocarbamic acid methyl ester. This reaction needs the reagent of sodium hydroxide, and the solvent of toluene. The yield is 96 %. In addition, this reaction should be taken for 1.5 hours. The other condition is heating.

Uses of this chemical: The Benzene, 1,3-diethyl-2-isothiocyanato- could react with iodomethane and 2,2-dimethyl-[1,3]dioxane-4,6-dione, and obtain the 5-[(2,6-diethyl-phenylamino)-methylsulfanyl-methylene]-2,2-dimethyl-[1,3]dioxane-4,6-dione. This reaction needs the reagent of Et₃N, and the solvent of acetonitrile. The yield is 60 %.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: S=C=N/c1c(cccc1CC)CC
2.InChI: InChI=1/C11H13NS/c1-3-9-6-5-7-10(4-2)11(9)12-8-13/h5-7H,3-4H2,1-2H3
3.InChIKey: QDPPZHPTDMQNBE-UHFFFAOYAF