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| CAS No.: | 542-85-8 |
|---|---|
| Name: | Ethyl isothiocyanate |
| Article Data: | 76 |
| Molecular Structure: | |
|
|
|
| Formula: | C3H5NS |
| Molecular Weight: | 87.1454 |
| Synonyms: | Isothiocyanicacid, ethyl ester (6CI,7CI,8CI);Ethyl isothiocyanate;Ethyl mustard oil;Ethylthioisocyanate;Isothiocyanatoethane;NSC 84212;Isothiocyanic acid, ethyl ester; |
| EINECS: | 208-831-2 |
| Density: | 0.942 g/cm3 |
| Melting Point: | -6 °C |
| Boiling Point: | 131.283 °C at 760 mmHg |
| Flash Point: | 32.222 °C |
| Solubility: | Insoluble in water, soluble in ethanol |
| Appearance: | clear colorless to slightly yellow liquid |
| Hazard Symbols: |
 T, F, N
|
| Risk Codes: | 10-23/24/25-34-42/43-50 |
| Safety: | 23-26-36/37/39-45-61-16-7/9 |
| Transport Information: | UN 3286 3/PG 2 |
| PSA: | 44.45000 |
| LogP: | 1.10910 |
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Natrium-N-ethyl-dithiocarbamat
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N-phenyl-benzimidoyl chloride
A
- 542-85-8
Ethyl isothiocyanate
B
- 636-04-4
N-Phenylbenzothioamide
| Conditions | Yield |
|---|---|
| In diethyl ether 0 deg C to r.t.; | A 66% B 99% |
| Conditions | Yield |
|---|---|
| at 250 - 260℃; | A 87% B 93% |
| Conditions | Yield |
|---|---|
| at 250 - 260℃; | A 92% B 87% |
- 18879-98-6
ethyldithiocarbamic acid
- 542-85-8
Ethyl isothiocyanate
| Conditions | Yield |
|---|---|
| With bis(trichloromethyl) carbonate In Petroleum ether at 20℃; for 2h; Temperature; | 92% |
- 83962-21-4
Ethyl-dithiocarbamic acid isobutyl ester
A
- 513-44-0
2-methylpropanethiol-1
B
- 542-85-8
Ethyl isothiocyanate
| Conditions | Yield |
|---|---|
| at 250 - 260℃; | A 89% B 87% |
- 83962-22-5
Ethyl-dithiocarbamic acid dodecyl ester
A
- 542-85-8
Ethyl isothiocyanate
B
- 112-55-0
1-dodecylthiol
| Conditions | Yield |
|---|---|
| at 250 - 260℃; | A 87% B 87% |
| Conditions | Yield |
|---|---|
| With calcium carbonate In dichloromethane for 1h; Ambient temperature; | 40% |
| Conditions | Yield |
|---|---|
| Stage #1: ethylamine With carbon disulfide; triethylamine at 0℃; for 2h; Stage #2: With lead(II) nitrate; sulfuric acid In water Further stages.; | 26% |
A
- 542-85-8
Ethyl isothiocyanate
| Conditions | Yield |
|---|---|
| With pyridine; Ethyl isothiocyanate; water at 20℃; for 336h; | A 15% B 25% |
- 78556-10-2
ethyl-(3-ethyl-tetrahydro-[1,3]thiazin-2-yliden)-amine
A
- 64067-72-7
3-ethyl-[1,3]thiazinane-2-thione
B
- 542-85-8
Ethyl isothiocyanate
| Conditions | Yield |
|---|---|
| at 150 - 200℃; for 5h; | A 10% B n/a |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The Ethyl isothiocyanate, with the CAS registry number 542-85-8, is also known as Isothiocyanic acid, ethyl ester. It belongs to the product categories of Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates; Armoracia rusticana (Horseradish); Building Blocks; Chemical Synthesis; Nutrition Research; Phytochemicals by Plant (Food/Spice/Herb). Its EINECS number is 208-831-2. This chemical's molecular formula is C3H5NS and molecular weight is 87.14. What's more, its systematic name is Isothiocyanatoethane. Its classification code is Mutation data. This chemical should be sealed and stored in a cool and ventilated place. Moreover, it should be protected from oxides, heat and fire. It is used as insecticide and poison gas.
Physical properties of Ethyl isothiocyanate are: (1)ACD/LogP: 1.643; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.64; (4)ACD/LogD (pH 7.4): 1.64; (5)ACD/BCF (pH 5.5): 10.44; (6)ACD/BCF (pH 7.4): 10.44; (7)ACD/KOC (pH 5.5): 186.60; (8)ACD/KOC (pH 7.4): 186.60; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.45 Å2; (13)Index of Refraction: 1.486; (14)Molar Refractivity: 26.561 cm3; (15)Molar Volume: 92.523 cm3; (16)Polarizability: 10.53×10-24cm3; (17)Surface Tension: 27.2 dyne/cm; (18)Density: 0.942 g/cm3; (19)Flash Point: 32.222 °C; (20)Enthalpy of Vaporization: 35.364 kJ/mol; (21)Boiling Point: 131.283 °C at 760 mmHg; (22)Vapour Pressure: 11.4 mmHg at 25°C.
Preparation: this chemical can be prepared by thiocarbonyl dichloride and at the ambient temperature. This reaction will need reagent CaCO3 in water and solvent CH2Cl2 with the reaction time of 1 hour. The yield is about 40%.
Uses of Ethyl isothiocyanate: it can be used to produce 1,3-diethyl-thiourea at the temperature of 60 °C. It will need d solvents pyridine, H2O with the reaction time of 48 hours. The yield is about 74%.
When you are using this chemical, please be cautious about it as the following:
This chemical is flammable, so you should keep it away from sources of ignition - No smoking. You should keep the container tightly closed and in a well-ventilated place. It is toxic by inhalation, in contact with skin and if swallowed, and it is very toxic to aquatic organisms. This substance may cause sensitisation by inhalation and skin contact. It can cause burns. You should not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible). You should avoid releasing it to the environment, and you need to refer to special instructions/safety data sheet.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C=N/CC
(2)Std. InChI: InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3
(3)Std. InChIKey: HBNYJWAFDZLWRS-UHFFFAOYSA-N