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2-Morpholinoethyl isothiocyanate

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Name

2-Morpholinoethyl isothiocyanate

EINECS -0
CAS No. 63224-35-1 Density 1.16 g/cm3
PSA 56.92000 LogP 0.35930
Solubility Hydrolyzes in water. Melting Point N/A
Formula C7H12N2OS Boiling Point 283.1 °C at 760 mmHg
Molecular Weight 172.251 Flash Point 125 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 22-36/37/38
Molecular Structure Molecular Structure of 63224-35-1 (2-(4-MORPHOLINO)ETHYL ISOTHIOCYANATE) Hazard Symbols HarmfulXn
Synonyms

Morpholine, 4-(2-isothiocyanatoethyl)-;

Article Data 9

2-Morpholinoethyl isothiocyanate 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

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