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| CAS No.: | 629-17-4 |
|---|---|
| Name: | ETHYLENE 1,2-DITHIOCYANATE |
| Article Data: | 24 |
| Molecular Structure: | |
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| Formula: | C4H4N2S2 |
| Molecular Weight: | 144.221 |
| Synonyms: | Ethane,1,2-dithiocyanato- (5CI);Thiocyanic acid, 1,2-ethanediyl ester (9CI);Thiocyanic acid, ethylene ester (6CI,7CI,8CI);1,2-Bis(thiocyanato)ethane;1,2-Dithiocyanatoethane;1,2-Dithiocyanoethane;Ethylenedithiocyanate;NSC 1911; |
| EINECS: | 211-078-2 |
| Density: | 1.319 g/cm3 |
| Melting Point: | 88-89 °C |
| Boiling Point: | 314.1 °C at 760 mmHg |
| Flash Point: | 143.8 °C |
| Transport Information: | UN2811 |
| PSA: | 98.18000 |
| LogP: | 1.41496 |
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- Total:12 Page 1 of 1 1
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Specification
The Ethylenedithiocyanate, also known as Thiocyanic acid, 1,2-ethanediyl ester, is an organic compound with the formula C4H4N2S2. Its EINECS registry number is 211-078-2. With the CAS registry number 629-17-4, its IUPAC name is 2-thiocyanatoethyl thiocyanate. It should be sealed and stored in a cool and dry place. What's more, it should be protected from oxides, water and acid.
Physical properties of Ethylenedithiocyanate: (1)ACD/LogP: 0.96; (2)ACD/LogD (pH 5.5): 0.96; (3)ACD/LogD (pH 7.4): 0.96; (4)ACD/BCF (pH 5.5): 3.18; (5)ACD/BCF (pH 7.4): 3.18; (6)ACD/KOC (pH 5.5): 79.64; (7)ACD/KOC (pH 7.4): 79.64; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 3; (10)Index of Refraction: 1.58; (11)Molar Refractivity: 36.4 cm3; (12)Molar Volume: 109.2 cm3; (13)Surface Tension: 64.1 dyne/cm; (14)Density: 1.319 g/cm3; (15)Flash Point: 143.8 °C; (16)Enthalpy of Vaporization: 55.52 kJ/mol; (17)Boiling Point: 314.1 °C at 760 mmHg; (18)Vapour Pressure: 0.000476 mmHg at 25°C.
Preparation of Ethylenedithiocyanate: this chemical can be prepared by 1,2-dibromo-ethane and thiocyanic acid; potassium salt. This reaction will need reagent alcohol.
Uses of Ethylenedithiocyanate: it can be used to produce (2-ethynylsulfanyl-ethylsulfanyl)-ethyne with ethynylmagnesium chloride at ambient temperature. This reaction will need solvent tetrahydrofuran with reaction time of 12 hours. The yield is about 55%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(CSC#N)SC#N
(2)InChI: InChI=1S/C4H4N2S2/c5-3-7-1-2-8-4-6/h1-2H2
(3)InChIKey: LILPOSVDSDEBCD-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | skin | > 20mL/kg (20mL/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | National Technical Information Service. Vol. OTS0555939, |
| mouse | LD50 | oral | 25mg/kg (25mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA | National Technical Information Service. Vol. OTS0555939, |
| mouse | LDLo | intraperitoneal | 5mg/kg (5mg/kg) | BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA | National Technical Information Service. Vol. OTS0555939, |
| rat | LD50 | intraperitoneal | 10mg/kg (10mg/kg) | BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA | National Technical Information Service. Vol. OTS0555939, |
| rat | LD50 | oral | 50mg/kg (50mg/kg) | BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA | National Technical Information Service. Vol. OTS0555939 |