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2-(2,4-Dichlorophenyl)-2-oxoethyl thiocyanate

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Name

2-(2,4-Dichlorophenyl)-2-oxoethyl thiocyanate

EINECS N/A
CAS No. 125488-14-4 Density 1.458 g/cm3
PSA 66.16000 LogP 3.39038
Solubility N/A Melting Point 100-102
Formula C9H5Cl2NOS Boiling Point 382.9 °C at 760 mmHg
Molecular Weight 246.11 Flash Point 185.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 125488-14-4 (2,4-DICHLOROPHENACYL THIOCYANATE) Hazard Symbols Xi
Synonyms

2,4-Dichlorophenacyl thiocyanate;

Article Data 3

2-(2,4-Dichlorophenyl)-2-oxoethyl thiocyanate Specification

The CAS registry number of Thiocyanicacid, 2-(2,4-dichlorophenyl)-2-oxoethyl ester is 125488-14-4. Its systematic name is 2-(2,4-dichlorophenyl)-2-oxoethyl thiocyanate. In addition, the molecular formula is C9H5Cl2NOS and the molecular weight is 246.11. What's more, it is a irritating chemical and should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 3.04; (2)ACD/LogD (pH 5.5): 3.04; (3)ACD/LogD (pH 7.4): 3.04; (4)ACD/BCF (pH 5.5): 119.62; (5)ACD/BCF (pH 7.4): 119.62; (6)ACD/KOC (pH 5.5): 1068.82; (7)ACD/KOC (pH 7.4): 1068.82; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 66.16 Å2; (11)Index of Refraction: 1.611; (12)Molar Refractivity: 58.61 cm3; (13)Molar Volume: 168.7 cm3; (14)Polarizability: 23.23 ×10-24cm3; (15)Surface Tension: 56.6 dyne/cm; (16)Density: 1.458 g/cm3; (17)Flash Point: 185.4 °C; (18)Enthalpy of Vaporization: 63.14 kJ/mol; (19)Boiling Point: 382.9 °C at 760 mmHg; (20)Vapour Pressure: 4.57E-06 mmHg at 25°C.

Uses of Thiocyanicacid, 2-(2,4-dichlorophenyl)-2-oxoethyl ester: it can react with N,N'-dimethyl-ethane-1,2-diamine to get N,N'-Bis[4-(2,4-dichloro-phenyl)-thiazol-2-yl]-N,N'-dimethyl-1,2-diaminoethane. This reaction will need reagent acetic acid and solvent ethanol. The reaction time is 2 hours by heating. The yield is about 35%.

Thiocyanicacid, 2-(2,4-dichlorophenyl)-2-oxoethyl ester can react with N,N'-dimethyl-ethane-1,2-diamine to get N,N'-Bis[4-(2,4-dichloro-phenyl)-thiazol-2-yl]-N,N'-dimethyl-1,2-diaminoethane

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CSC#N)c1ccc(Cl)cc1Cl
(2)Std. InChI: InChI=1S/C9H5Cl2NOS/c10-6-1-2-7(8(11)3-6)9(13)4-14-5-12/h1-3H,4H2
(3)Std. InChIKey: XYNNFKLKIQXPHS-UHFFFAOYSA-N

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