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| CAS No.: | 2941-64-2 |
|---|---|
| Name: | Ethyl chlorothioformate |
| Molecular Structure: | |
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| Formula: | C3H5ClOS |
| Molecular Weight: | 124.591 |
| Synonyms: | Formicacid, chlorothio-, S-ethyl ester (7CI,8CI);Ethyl chlorothioformate;Ethylthiochloroformate;Ethylthiocarbonyl chloride;Ethylthiol chloroformate;S-Ethyl carbonochloridothioate;S-Ethyl chlorothiocarbonate;S-Ethylchlorothioformate;S-Ethyl thiochloroformate;Thioethoxycarbonyl chloride; |
| EINECS: | 220-928-1 |
| Density: | 1.239g/cm3 |
| Melting Point: | -60 °C |
| Boiling Point: | 132 °C at 760 mmHg |
| Flash Point: | 30.6 °C |
| Solubility: | decomposes |
| Appearance: | clear yellow or grey-greenish to purple liquid |
| Hazard Symbols: |
 T+;  C
|
| Risk Codes: | 10-22-26-34 |
| Safety: | 16-25-28A-36/37/39-45 |
| Transport Information: | UN 2826 |
| PSA: | 42.37000 |
| LogP: | 2.09830 |
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- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
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| Conditions | Yield |
|---|---|
| With triethylamine In tetrahydrofuran at -15 - 20℃; for 0.5h; | |
| With triethylamine In tetrahydrofuran at -15 - 18℃; for 2h; |
- 40020-01-7
6-chloro-3-phenylpyridazin-4-ol
- 2941-64-2
Ethyl chlorothioformate
- 88880-54-0
O-[3-phenyl-6-chloro-4-pyridazinyl]S-ethyl thiocarbonate
| Conditions | Yield |
|---|---|
| In sodium hydroxide; water; acetone | 100% |
- 1429870-80-3
4-hydroxy-2-methyl-5-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]pyridazin-3-one
- 2941-64-2
Ethyl chlorothioformate
| Conditions | Yield |
|---|---|
| With triethylamine In tetrahydrofuran; ethyl acetate | 100% |
- 2941-64-2
Ethyl chlorothioformate
- 442514-22-9
N-(3-methylaminopropyl)carbamic acid tert-butyl ester
- 960010-13-3
N-(3-((ethylsulfanylcarbonyl)(methyl)amino)propyl)carbamic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| With sodium hydroxide In diethyl ether at 0℃; for 0.5h; | 99% |
- 1071508-40-1, 157339-06-5
(α-(acetyloxy)benzyl)tributylstannane
- 2941-64-2
Ethyl chlorothioformate
- 82027-42-7
Acetic acid ethylsulfanylcarbonyl-phenyl-methyl ester
| Conditions | Yield |
|---|---|
| With CuCN In toluene at 75℃; for 21h; | 98% |
- 2941-64-2
Ethyl chlorothioformate
| Conditions | Yield |
|---|---|
| With CuCN In toluene at 80℃; for 35h; | 97% |
- 1362698-64-3
1-(2,2-difluoroethyl)-3-[2-(trifluoromethyl)phenyl]-1H-pyrido[2,3-c][1,2]thiazin-4-ol 2,2-dioxide
- 2941-64-2
Ethyl chlorothioformate
| Conditions | Yield |
|---|---|
| With pyridine In dichloromethane at 20℃; for 3h; | 97% |
- 128811-48-3
1‐(tert‐butyl) 2‐methyl (R)‐5‐oxopyrrolidine‐1,2‐dicarboxylate
- 2941-64-2
Ethyl chlorothioformate
- 398476-14-7
(3rac, 5R)-1-(tert-butoxycarbonyl)-3-(thioethoxycarbonyl)-2-pyrrolidinon-5-carboxylic methyl ester
| Conditions | Yield |
|---|---|
| Stage #1: 1‐(tert‐butyl) 2‐methyl (R)‐5‐oxopyrrolidine‐1,2‐dicarboxylate With lithium hexamethyldisilazane In tetrahydrofuran at -78℃; for 1h; Stage #2: Ethyl chlorothioformate In tetrahydrofuran at -78℃; | 95% |
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Specification
The Ethyl chlorothioformate, with the CAS registry number 2941-64-2 and EINECS registry number 220-928-1, has the systematic name of S-ethyl carbonochloridothioate. It is a kind of clear yellow or grey-greenish to purple liquid, and belongs to the product category of Pharmaceutical Intermediates. And the molecular formula of the chemical is C3H5ClOS.
The characteristics of Ethyl chlorothioformate are as followings: (1)ACD/LogP: 2.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.02; (4)ACD/LogD (pH 7.4): 2.02; (5)ACD/BCF (pH 5.5): 20.21; (6)ACD/BCF (pH 7.4): 20.21; (7)ACD/KOC (pH 5.5): 299.33; (8)ACD/KOC (pH 7.4): 299.33; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 42.37 Å2; (13)Index of Refraction: 1.485; (14)Molar Refractivity: 28.82 cm3; (15)Molar Volume: 100.5 cm3; (16)Polarizability: 11.42×10-24cm3; (17)Surface Tension: 35.6 dyne/cm; (18)Density: 1.239 g/cm3; (19)Flash Point: 30.6 °C; (20)Enthalpy of Vaporization: 36.96 kJ/mol; (21)Boiling Point: 132 °C at 760 mmHg; (22)Vapour Pressure: 9.04 mmHg at 25°C.
Uses of Ethyl chlorothioformate: It can react with 5-fluoro-1H-pyrimidine-2,4-dione to produce 1-(ethylthio)carbonyl-5-fluorouracil. This reaction will need reagent triethylamine, and the menstruum pyridine. And the yield is about 40%.
You should be cautious while dealing with this chemical. It is a kind of flammable chemical which is very toxic by inhalation, and may also cause burns. Therefore, you had better take the following instructions: Keep away from sources of ignition - No smoking; Avoid contact with eyes; Wear suitable protective clothing, gloves and eye/face protection; After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer); In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClC(=O)SCC
(2)InChI: InChI=1/C3H5ClOS/c1-2-6-3(4)5/h2H2,1H3
(3)InChIKey: QCMHWZUFWLOOGI-UHFFFAOYAP
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LC50 | inhalation | 210mg/m3/4H (210mg/m3) | CARDIAC: CARDIOMYOPATHY INCLUDING INFARCTION LUNGS, THORAX, OR RESPIRATION: EMPHYSEMA LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), DIFFUSE" | National Technical Information Service. Vol. OTS0538464 |