CAS No.17126-62-4,ETHYL 3-ISOTHIOCYANATOPROPIONATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	17126-62-4
Name:	ETHYL 3-ISOTHIOCYANATOPROPIONATE

Formula:	C₆H₉NO₂S
Molecular Weight:	159.209
Synonyms:	Propionicacid, 3-isothiocyanato-, ethyl ester (6CI,7CI,8CI);2-Carbethoxyethylisothiocyanate;Ethyl 3-isothiocyanatopropionate;
Density:	1.09g/cm³
Boiling Point:	242.9 °C at 760 mmHg
Flash Point:	100.7 °C
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:	41
Safety:	26-39
PSA:	70.75000
LogP:	1.04240

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Specification

The Propanoic acid,3-isothiocyanato-, ethyl ester, with CAS registry number 17126-62-4, has the systematic name of ethyl N-(thioxomethylidene)-beta-alaninate. Besides this, it is also called Ethyl 3-isothiocyanatopropionate. Its refractive index is 1.5014. And the chemical formula of this chemical is C₆H₉NO₂S.

Physical properties of Propanoic acid,3-isothiocyanato-, ethyl ester: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.74; (4)ACD/LogD (pH 7.4): 1.74; (5)ACD/BCF (pH 5.5): 12.34; (6)ACD/BCF (pH 7.4): 12.34; (7)ACD/KOC (pH 5.5): 210.26; (8)ACD/KOC (pH 7.4): 210.26; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 70.75 Å²; (13)Index of Refraction: 1.498; (14)Molar Refractivity: 42.62 cm³; (15)Molar Volume: 145.2 cm³; (16)Polarizability: 16.89×10^-24cm³; (17)Surface Tension: 34.4 dyne/cm; (18)Density: 1.09 g/cm³; (19)Flash Point: 100.7 °C; (20)Enthalpy of Vaporization: 47.99 kJ/mol; (21)Boiling Point: 242.9 °C at 760 mmHg; (22)Vapour Pressure: 0.033 mmHg at 25°C.

Uses of Propanoic acid,3-isothiocyanato-, ethyl ester: it can be used to produce 3-(3-phenyl-4,5-bis-phenylimino-2-thioxo-imidazolidin-1-yl)-proπonic acid ethyl ester. This reaction time is 1 hour(s). The yield is about 70%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)CC/N=C=S
(2)InChI: InChI=1/C6H9NO2S/c1-2-9-6(8)3-4-7-5-10/h2-4H2,1H3
(3)InChIKey: UPTRONYNXNYITM-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C6H9NO2S/c1-2-9-6(8)3-4-7-5-10/h2-4H2,1H3
(5)Std. InChIKey: UPTRONYNXNYITM-UHFFFAOYSA-N