Name: 2-(4-MORPHOLINO)ETHYL ISOTHIOCYANATE
SKU: 63224-35-1

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Basic Information

Molecular Structure:
CAS No.:	63224-35-1
Name:	2-(4-MORPHOLINO)ETHYL ISOTHIOCYANATE
Article Data:	9

Formula:	C₇H₁₂N₂OS
Molecular Weight:	172.251
Synonyms:	Morpholine, 4-(2-isothiocyanatoethyl)-;
EINECS:	-0
Density:	1.16 g/cm³
Boiling Point:	283.1 °C at 760 mmHg
Flash Point:	125 °C
Solubility:	Hydrolyzes in water.
Hazard Symbols:	Xn
Risk Codes:	22-36/37/38
Safety:	26-36
PSA:	56.92000
LogP:	0.35930

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Specification

The 2-Morpholinoethyl isothiocyanate, with the CAS registry number of 63224-35-1, is also known as Morpholine, 4-(2-isothiocyanatoethyl)-. It belongs to the product categories of Building Blocks; Heterocyclic Building Blocks; Morpholines. Its molecular formula is C₇H₁₂N₂OS and molecular weight is 172.25. What's more, its IUPAC name is 4-(2-Isothiocyanatoethyl)morpholine. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, you should ensure the work place is well-ventilated. Meanwhile, keep it away from oxidant and moisture.

Physical properties about the 2-Morpholinoethyl isothiocyanate are: (1)ACD/LogP: 0.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.7; (4)ACD/LogD (pH 7.4): 0.58; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.53; (7)ACD/KOC (pH 5.5): 2.29; (8)ACD/KOC (pH 7.4): 43.75; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 56.92 Å²; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 47.97 cm³; (15)Molar Volume: 147.2 cm³; (16)Surface Tension: 40.5 dyne/cm; (17)Density: 1.16 g/cm³; (18)Flash Point: 125 °C; (19)Enthalpy of Vaporization: 52.2 kJ/mol; (20)Boiling Point: 283.1 °C at 760 mmHg; (21)Vapour Pressure: 0.00323 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of Carbon disulfide with 2-Morpholin-4-yl-ethylamine. The reaction needs reagent Dicyclohexylcarbodiimide and solvent Diethyl ether. The reaction time is 2 h. The yield is about 91 %.

The 2-Morpholinoethyl isothiocyanate can be obtained by Carbon disulfide and 2-Morpholin-4-yl-ethylamine

Uses: it is used to produce other chemicals. For example, it is used to produce 1-(2-Morpholinoethyl)-5-oxo-2-thioxotetrahydroimidazole. This reaction needs reagent N(C₂H₅)₃. Meanwhile, it needs solvent CH₂Cl₂. The reaction time is 2 h. The yield is about 79 %.

The 2-Morpholinoethyl isothiocyanate can react with Glycine ethyl ester; hydrochloride to get 1-(2-Morpholinoethyl)-5-oxo-2-thioxotetrahydroimidazole

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C=N/CCN1CCOCC1
(2) InChI: InChI=1/C7H12N2OS/c11-7-8-1-2-9-3-5-10-6-4-9/h1-6H2
(3) InChIKey: SDNSCXCXVQHBGH-UHFFFAOYAB