Ethyl isothiocyanate supplier

Name
Ethyl isothiocyanate
EINECS 208-831-2
CAS No. 542-85-8
Article Data76
CAS DataBase
Density 0.942 g/cm³
Solubility Insoluble in water, soluble in ethanol
Melting Point -6 °C
Formula C₃H₅NS
Boiling Point 131.283 °C at 760 mmHg
Molecular Weight 87.1454
Flash Point 32.222 °C
Transport Information UN 3286 3/PG 2
Appearance clear colorless to slightly yellow liquid
Safety 23-26-36/37/39-45-61-16-7/9
Risk Codes 10-23/24/25-34-42/43-50
Molecular Structure
Hazard Symbols T,F,N
Synonyms Isothiocyanicacid, ethyl ester (6CI,7CI,8CI);Ethyl isothiocyanate;Ethyl mustard oil;Ethylthioisocyanate;Isothiocyanatoethane;NSC 84212;Isothiocyanic acid, ethyl ester;
PSA 44.45000
LogP 1.10910

Synthetic route

: 13036-87-8
Natrium-N-ethyl-dithiocarbamat

: 4903-36-0
N-phenyl-benzimidoyl chloride

A: 542-85-8
Ethyl isothiocyanate

B: 636-04-4
N-Phenylbenzothioamide

Conditions

Conditions	Yield
In diethyl ether 0 deg C to r.t.;	A 66% B 99%

...Expand

: 29677-64-3
diethyldithiocarbamic acid

A: 542-85-8
Ethyl isothiocyanate

B: 75-08-1
ethanethiol

Conditions

Conditions	Yield
at 250 - 260℃;	A 87% B 93%

: 83962-20-3
butyl ethyldithiocarbamate

A: 109-79-5
1-butanethiol

B: 542-85-8
Ethyl isothiocyanate

Conditions

Conditions	Yield
at 250 - 260℃;	A 92% B 87%

: 18879-98-6
ethyldithiocarbamic acid

: 542-85-8
Ethyl isothiocyanate

Conditions

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

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

Conditions	Yield
at 250 - 260℃;	A 87% B 87%

: 463-71-8
thiophosgene

: 31001-90-8
N-Ethyl-O-methyl Acetimidate

: 542-85-8
Ethyl isothiocyanate

Conditions

Conditions	Yield
With calcium carbonate In dichloromethane for 1h; Ambient temperature;	40%

: 75-04-7
ethylamine

: 542-85-8
Ethyl isothiocyanate

Conditions

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%

: 3'-(N,N-dimethylaminomethylene)daunorubicin hydrochloride

A: 542-85-8
Ethyl isothiocyanate

B: 3'-N-formyldaunorubicin

Conditions

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

CS2: CS2

A: 64067-72-7
3-ethyl-[1,3]thiazinane-2-thione

B: 542-85-8
Ethyl isothiocyanate

Conditions

Conditions	Yield
at 150 - 200℃; for 5h;	A 10% B n/a

...Expand

: 115197-42-7
ethyl-carboximidoyl bromide

A: 542-85-8
Ethyl isothiocyanate

B: ethyl-carboximidoyl bromide; hydrobromide

Conditions

Conditions	Yield
With carbon disulfide; hydrogen sulfide

: 89125-07-5
N-ethyl-N'-cyano-thiourea

A: 420-04-2
CYANAMID

B: 542-85-8
Ethyl isothiocyanate

Conditions

Conditions	Yield
in Gegenwart freier Saeure;

: 624-79-3
ethyl isocyanide

: 542-85-8
Ethyl isothiocyanate

Conditions

Conditions	Yield
With carbon disulfide; sulfur at 110 - 120℃;

: 109-90-0
ethyl isocyanate

: 542-85-8
Ethyl isothiocyanate

Conditions

Conditions	Yield
With tetraphosphorus decasulfide

: 65007-84-3
2-Ethoxy-2,2-diisothiocyanato-1,3-dioxa-2λ5-phospha-indan

A: 542-90-5
ethyl isothiocyanate

B: 542-85-8
Ethyl isothiocyanate

C: 17798-94-6
(Brenzcatechyl-phophoryl)-isothiocyanat

...Expand

: C6H14N4S

: 542-85-8
Ethyl isothiocyanate

Conditions

Conditions	Yield
With sodium hydrogencarbonate

: 79645-03-7
N1,N3-diethyl-N1-nitrosothiourea

: 542-85-8
Ethyl isothiocyanate

Conditions

Conditions	Yield
With potassium phosphate buffer at 37℃; for 12h;	34 % Chromat.

: 89777-25-3
potassium ethylglucosinolate

: 542-85-8
Ethyl isothiocyanate

Conditions

Conditions	Yield
at 0℃; for 1h; white mustard seed flour, pH = 6.7;	5 mg

: 109-90-0
ethyl isocyanate

P2S5: P2S5

: 542-85-8
Ethyl isothiocyanate

: 105-55-5
N,N'-diethylthiourea

phosphorus pentoxide: phosphorus pentoxide

A: 542-85-8
Ethyl isothiocyanate

B: 75-04-7
ethylamine

...Expand

: 625-53-6
ethyl-2-thiourea

: 7782-77-6
cis-nitrous acid

: 542-85-8
Ethyl isothiocyanate

: 13431-34-0
N-ethylthiosemicarbazide

: 7705-08-0
iron(III) chloride

: 64-19-7
acetic acid

: 542-85-8
Ethyl isothiocyanate

...Expand

: 115197-42-7
ethyl-carboximidoyl bromide

Ag2S: Ag2S

: 542-85-8
Ethyl isothiocyanate

: 75-04-7
ethylamine

CS2: CS2

: 542-85-8
Ethyl isothiocyanate

Conditions

Conditions	Yield
und Einw.von AgNO3 oder HgCl2 auf eine Loesung von N-aethyl-dithiocarbamidsaurem Aethylamin;

: 75-04-7
ethylamine

CSCl2: CSCl2

: 542-85-8
Ethyl isothiocyanate

Conditions

Conditions	Yield
With water

: 115197-42-7
ethyl-carboximidoyl bromide

CuS: CuS

: 542-85-8
Ethyl isothiocyanate

mercury salt of/the/ N-ethyl-dithiocarbamic acid: mercury salt of/the/ N-ethyl-dithiocarbamic acid

: 542-85-8
Ethyl isothiocyanate

Conditions

Conditions	Yield
at 150 - 160℃;

N.N-diethyl-thiourea: N.N-diethyl-thiourea

: 542-85-8
Ethyl isothiocyanate

Conditions

Conditions	Yield
With phosphoric acid beim Destillieren;

N-ethyl-dithiocarbamidacidic ethylamine: N-ethyl-dithiocarbamidacidic ethylamine

: 542-85-8
Ethyl isothiocyanate

Conditions

Conditions	Yield
With ethanol; iodine man verwandelt des erhaltenen Diaethylthiuramdisulfids durch Zusatz von Natriumaethylat und oxydiert nochmals mit Jod;

: 79-37-8
oxalyl dichloride

: 542-85-8
Ethyl isothiocyanate

: 91466-84-1
2,2-Dichloro-3-ethyl-thiazolidine-4,5-dione

Conditions

Conditions	Yield
Ambient temperature;	100%

: 869304-06-3
(1R,3R)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid

: 542-85-8
Ethyl isothiocyanate

: (3aS,10R)-2-Ethyl-10-(3-hydroxy-phenyl)-1-thioxo-1,2,3a,4,9,10-hexahydro-2,9,10a-triaza-cyclopenta[b]fluoren-3-one

Conditions

Conditions	Yield
In dimethyl sulfoxide; acetone Heating;	100%

: 542-85-8
Ethyl isothiocyanate

: rac-(2R,4aR,6R,7S,8R,8aR)-7-amino-2-phenylhexahydro-4H-benzo[d][1,3]dioxine-6,8-diol

: 1-((2R,4aR,6R,7S,8R,8aR)-6,8-dihydroxy-2-phenylhexahydro-4H-benzo[d][1,3]dioxin-7-yl)-3-ethylthiourea

Conditions

Conditions	Yield
In acetonitrile at 60℃; for 20h;	100%

: 542-85-8
Ethyl isothiocyanate

: 1417339-13-9
(1S,2S,3R,4R,5S)-2-amino-3,4-bis(benzyloxy)-5-(fluoromethyl)cyclohexanol

: 1417339-15-1
(3aS,4R,5R,6S,7aS)-4,5-bis(benzyloxy)-N-ethyl-6-(fluoromethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d]oxazol-2-amine

Conditions

Conditions	Yield
Stage #1: Ethyl isothiocyanate; (1S,2S,3R,4R,5S)-2-amino-3,4-bis(benzyloxy)-5-(fluoromethyl)cyclohexanol In tetrahydrofuran at 20℃; for 18h; Stage #2: In acetone	100%

: 542-85-8
Ethyl isothiocyanate

: 129797-61-1
3-amino-7-methoxy-1H-pyrazolo[3,4-b]quinoline

: N-ethyl-N'-(7-methoxy-1H-pyrazolo[3,4-b]quinolin-3-yl)thiourea

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 90℃; for 1h; regioselective reaction;	100%

: 542-85-8
Ethyl isothiocyanate

: 3-(5-methoxy-1H-indol-3-yl)propanehydrazide

: 1-(3-(5-methoxy-1H-indol-3-yl)propanoyl)-4-ethylthiosemicarbazide

Conditions

Conditions	Yield
In ethanol at 20℃; for 18h;	100%

: 542-85-8
Ethyl isothiocyanate

: 1-ethyl-6-fluoro-7-(4-{2-fluoro-4-[(2-hydrazino-2-oxoethyl)amino]phenyl}piperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

: 1-ethyl-7-(4-{4-[(2-{2-[(ethylamino)carbonothioyl]hydrazino}-2-oxoethyl)amino]-2-fluorophenyl}piperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 80℃; for 0.116667h; Temperature; Microwave irradiation; Sealed tube;	100%

: 7-[4-(2-hydrazino-2-oxoethyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

: 542-85-8
Ethyl isothiocyanate

: 1-ethyl-7-{4-{2-{2-[(ethylamino)carbonothioyl]hydrazino}-2-oxoethyl}piperazin-1-yl}-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Conditions

Conditions	Yield
In N,N-dimethyl-formamide for 0.0833333h; Time; Microwave irradiation;	100%

: 542-85-8
Ethyl isothiocyanate

: 74-88-4
methyl iodide

: 627-50-9
vinyl ethylsulfide

: N-ethyl-2-ethylsulfanyl-1-methylsulfanyl-2-propen-1-imine

Conditions

Conditions	Yield
Stage #1: vinyl ethylsulfide With n-butyllithium; potassium tert-butylate In tetrahydrofuran; hexane at -100 - -60℃; Stage #2: Ethyl isothiocyanate In tetrahydrofuran; diethyl ether; hexane at -100 - -35℃; Stage #3: methyl iodide In tetrahydrofuran; hexane at 20℃; for 0.166667h;	99.5%

...Expand

: 542-85-8
Ethyl isothiocyanate

: 625-53-6
ethyl-2-thiourea

Conditions

Conditions	Yield
With ammonia In 1,2-dimethoxyethane	99%
With ammonia In methanol; ethanol at 60℃; for 2.5h;	98%
With ammonia

: 542-85-8
Ethyl isothiocyanate

: 105-55-5
N,N'-diethylthiourea

Conditions

Conditions	Yield
With water; triethylamine In 1,4-dioxane at 20℃; for 0.166667h;	99%
In pyridine; water at 60℃; for 48h; Condensation;	74%
With hydrogen sulfide

: 542-85-8
Ethyl isothiocyanate

: 103076-71-7
2-{2-[4-(3-Fluoro-phenyl)-piperazin-1-yl]-ethoxy}-benzaldehyde

: 60-23-1
Cysteamine

: 103074-89-1
2-(2-{2-[4-(3-Fluoro-phenyl)-piperazin-1-yl]-ethoxy}-phenyl)-thiazolidine-3-carbothioic acid ethylamide

Conditions

Conditions	Yield
	99%

...Expand

: 542-85-8
Ethyl isothiocyanate

: 160193-19-1
1-methyl-4-hydroxy-4-(2'-phenyl-2'-aminoethyl)-piperidine

: 160193-30-6
1-Ethyl-3-[2-(4-hydroxy-1-methyl-piperidin-4-yl)-1-phenyl-ethyl]-thiourea

Conditions

Conditions	Yield
In diethyl ether for 12h; Ambient temperature;	99%

: 542-85-8
Ethyl isothiocyanate

: 97578-20-6
N-benzylaminomethyl-dimethylphosphine oxide

: 1-ethyl-3-benzyl-3-(dimethylphosphinylmethyl)thiourea

Conditions

Conditions	Yield
In dichloromethane	99%

: 542-85-8
Ethyl isothiocyanate

: 141860-78-8
ethyl 3-amino-4,4,4-trifluorocrotonate

: 216016-27-2
3-ethyl-2-mercapto-6-trifluoromethyl-4-(3H)-pyrimidinone

Conditions

Conditions	Yield
With hydrogenchloride In water; N,N-dimethyl-formamide	99%

: 51013-67-3
4-morpholinomethyl aniline

: 542-85-8
Ethyl isothiocyanate

: 1146977-57-2
N-ethyl-N'-[4-(4-morpholinylmethyl)phenyl]thiourea

Conditions

Conditions	Yield
With triethylamine In ethanol at 90℃; for 5h;	99%

: 542-85-8
Ethyl isothiocyanate

: 112275-50-0
tert-butyl 1,4-diazepine-1-carboxylate

: tert-butyl 4-(ethylcarbamothioyl)-1,4-diazepane-1-carboxylate

Conditions

Conditions	Yield
With triethylamine In diethyl ether at 20℃;	99%

: 542-85-8
Ethyl isothiocyanate

: 8-(1-hydrazonoethyl)-7-butoxy-4-methylcoumarin

: C19H25N3O3S

Conditions

Conditions	Yield
In ethanol; N,N-dimethyl-formamide for 8h; Reflux;	99%

: 542-85-8
Ethyl isothiocyanate

: 69435-07-0
2-phenyl-N-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)hydrazidecarbothioamide

: Acetic acid (2R,3R,4S,5R,6R)-4,5-diacetoxy-6-acetoxymethyl-2-[5-[(E)-ethylimino]-4-phenyl-[1,3,4]thiadiazolidin-(2E)-ylideneamino]-tetrahydro-pyran-3-yl ester

Conditions

Conditions	Yield
In benzene for 4h; Heating;	98.5%

: 542-85-8
Ethyl isothiocyanate

: 66885-19-6, 85145-75-1
N-phenyl-4,5,6,7-tetrahydro-7,8,8-trimethyl-4,7-methano-2H-indazol-3-amine

: 7,8,8-Trimethyl-3-phenylamino-4,5,6,7-tetrahydro-4,7-methano-indazole-2-carbothioic acid ethylamide

Conditions

Conditions	Yield
In toluene	98%

: 542-85-8
Ethyl isothiocyanate

: 536-40-3
4-chlorobenzoic acid hydrazide

: 26131-22-6
1-(4-chloro-benzoyl)-4-ethyl-thiosemicarbazide

Conditions

Conditions	Yield
In ethanol for 4h; Heating;	98%
In ethanol

: 542-85-8
Ethyl isothiocyanate

: 187929-94-8
Diethyl-carbamic acid (3aR,5R,6S,6aR)-5-((R)-1,2-dihydroxy-ethyl)-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-6-yl ester

: Diethyl-carbamic acid (3aR,5R,6S,6aR)-5-((R)-2-ethylthiocarbamoyloxy-1-hydroxy-ethyl)-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-6-yl ester

Conditions

Conditions	Yield
In pyridine for 96h;	98%

: 542-85-8
Ethyl isothiocyanate

: 85731-93-7
(6-phenylimidazo[2,1-b]thiazol-3-yl)acetic acid hydrazide

: 4-ethyl-1-((6-phenylimidazo[2,1-b]thiazol-3-yl)-acetyl)-3-thiosemicarbazide

Conditions

Conditions	Yield
In ethanol for 3h; Addition; Heating;	98%

: 542-85-8
Ethyl isothiocyanate

: 5432-46-2, 10034-19-2, 10034-20-5, 34948-62-4, 110253-00-4
1,3,4,6-tetra-O-acetyl-D-glucosamine hydrochloride

: 1009816-89-0
(2S,3R,4R,5S,6R)-6-(acetoxymethyl)-3-(3-ethylthioureido)-tetrahydro-2H-pyran-2,4,5-triyl triacetate

Conditions

Conditions	Yield
With triethylamine In acetonitrile for 3h; Heating / reflux;	98%

: 109-01-3
1-methyl-piperazine

: 542-85-8
Ethyl isothiocyanate

: N-ethyl-4-methylpiperazine-1-carbothioamide

Conditions

Conditions	Yield
With triethylamine In diethyl ether at 20℃;	98%

: 4318-37-0
1-Methylhomopiperazine

: 542-85-8
Ethyl isothiocyanate

: N-ethyl-4-methyl-1,4-diazepane-1-carbothioamide

Conditions

Conditions	Yield
With triethylamine In diethyl ether at 20℃;	98%

: 542-85-8
Ethyl isothiocyanate

: 1-cyclopropyl-6-fluoro-7-{4-[(hydrazinecarbonyl)methyl]piperazin-1-yl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

: 1-cyclopropyl-7-[4-(2-{2-[(ethylamino)carbonothioil]hydrazino}-2-oxoethyl) piperazin-1-yl]-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Conditions

Conditions	Yield
for 0.833333h; Sealed tube; Microwave irradiation;	98%

: 542-85-8
Ethyl isothiocyanate

: 2-(5,6-dichloro-2-methyl-1H-benzimidazol-1-yl)acetohydrazide

: 2-(2-(5,6-dichloro-2-methyl-1H-benzimidazol-1-yl)acetyl)-N-ethylhydrazine-1-carbothioamide

Conditions

Conditions	Yield
In ethanol for 2h; Reflux;	98%

: 54-85-3
isoniazid

: 542-85-8
Ethyl isothiocyanate

: 26036-34-0
4-ethyl-1-(4-pyridylcarbonyl)thiosemicarbazide

Conditions

Conditions	Yield
With acetic acid In ethanol for 2h; Reflux;	97%
In ethanol for 0.5h; Heating;	96%
In ethanol at 50℃; for 1h;	88%

Ethyl isothiocyanate Consensus Reports

Reported in EPA TSCA Inventory.

Ethyl isothiocyanate 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%.

Ethyl isothiocyanate can be prepared by thiocarbonyl dichloride and at the ambient temperature

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%.

Ethyl isothiocyanate can be used to produce 1,3-diethyl-thiourea at the temperature of 60 °C

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

Product Name

Ethyl isothiocyanate

Synthetic route

Ethyl isothiocyanate Consensus Reports

Ethyl isothiocyanate Specification

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