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Basic Information
| CAS No.: | 453-18-9 |
|---|---|
| Name: | Methyl fluoroacetate |
| Article Data: | 16 |
| Molecular Structure: | |
|
|
|
| Formula: | C3H5FO2 |
| Molecular Weight: | 92.0699 |
| Synonyms: | 4-02-00-00447 (Beilstein Handbook Reference);Fluoroacetic acid, methyl ester;methyl 2-fluoroacetate;Methylester kyseliny fluoroctove [Czech];TL 551;Fluoroacetic acid methyl ester;Methyl fluoro-acetate; |
| EINECS: | 207-218-7 |
| Density: | 1.17 g/cm3 |
| Melting Point: | -40 °C |
| Boiling Point: | 104.5 °C at 760 mmHg |
| Flash Point: | 17.6 °C |
| Appearance: | Colorless, transparent liquid |
| Hazard Symbols: |
 T
|
| Risk Codes: | 10-36/37/38 |
| Safety: | 16-26-36 |
| Transport Information: | UN 3272 |
| PSA: | 26.30000 |
| LogP: | 0.12890 |
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Synthetic route
Conditions
| Conditions | Yield |
|---|---|
| With iron In tetrahydrofuran for 12h; Heating; | A 9 % Spectr. B 82% |
...Expand
- 181224-33-9
Methyl fluoroiodoacetate
A
- 453-18-9
methyl fluoroacetate
Conditions
| Conditions | Yield |
|---|---|
| With Allyl ether; iron In tetrahydrofuran for 13h; Heating; | A 11 % Spectr. B 81% |
Conditions
| Conditions | Yield |
|---|---|
| With potassium fluoride; tetrabutylammomium bromide for 1.25h; Heating; | 79% |
| With acetamide; potassium fluoride at 100 - 110℃; for 3h; Substitution; | 30% |
| With acetamide; potassium fluoride at 100 - 110℃; for 3h; Substitution; | 30% |
Conditions
| Conditions | Yield |
|---|---|
| With [2,2]bipyridinyl; chromium chloride; iron In methanol at 70 - 80℃; for 10h; | A 14 % Spectr. B 74% |
...Expand
- 292638-85-8
acrylic acid methyl ester
- 181224-33-9
Methyl fluoroiodoacetate
A
- 453-18-9
methyl fluoroacetate
B
- 7766-74-7
Dimethyl 2-fluoropentanedioate
Conditions
| Conditions | Yield |
|---|---|
| With [2,2]bipyridinyl; chromium chloride; iron In methanol at 70 - 80℃; for 11h; | A 17 % Spectr. B 71% |
...Expand
Conditions
| Conditions | Yield |
|---|---|
| With boron trifluoride |
Conditions
| Conditions | Yield |
|---|---|
| With silver fluoride at 170℃; | |
| With mercury(II) fluoride at 170℃; |
Conditions
| Conditions | Yield |
|---|---|
| With thallium(I) fluoride; ethanol | |
| With potassium fluoride; acetylacetone Irradiation.UV-Licht; |
Conditions
| Conditions | Yield |
|---|---|
| With carbon dioxide; sodium In acetone |
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Methyl fluoroacetate
Specification
The Methyl fluoroacetate, with the CAS registry number 453-18-9, is also known as Acetic acid, fluoro-, methyl ester. It belongs to the product category of Fluoro-Aliphatics. Its EINECS registry number is 207-218-7. This chemical's molecular formula is C3H5FO2 and molecular weight is 92.07. Its IUPAC name is called methyl 2-fluoroacetate. This chemical's classification codes are Agricultural Chemical; Human Data; Rodenticide.
Physical properties of Methyl fluoroacetate: (1)ACD/LogP: -0.16; (2)ACD/LogD (pH 5.5): -0.16; (3)ACD/LogD (pH 7.4): -0.16; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 19.4; (7)ACD/KOC (pH 7.4): 19.4; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.332; (11)Molar Refractivity: 17.88 cm3; (12)Molar Volume: 86.9 cm3; (13)Surface Tension: 20.7 dyne/cm; (14)Density: 1.058 g/cm3; (15)Flash Point: 17.6 °C; (16)Enthalpy of Vaporization: 34.35 kJ/mol; (17)Boiling Point: 104.5 °C at 760 mmHg; (18)Vapour Pressure: 30.8 mmHg at 25°C.
Preparation of Methyl fluoroacetate: can be produced by the reaction of methyl chloroacetate and potassium fluoride.
ClCH2COOCH3+KF→FCH2COOCH3+KCl
Uses: Methyl fluoroacetate can be used as a medicine, pesticide and dye intermediate.It also can be used as the basic raw materials for fluorine, fluoride cyproterone piperidine acid, 5-fluorouracil, fluoro glycosides, furans fluoro-piperidine and double lamivudine 5-fluoro-4-hydroxy-pyrimidine drugs, but also as pesticides and perfume intermediate body.
When you are using this chemical, please be cautious about it as the following:
This chemical is toxic. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)CF
(2)InChI: InChI=1S/C3H5FO2/c1-6-3(5)2-4/h2H2,1H3
(3)InChIKey: RJBYSQHLLIHSLT-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| cat | LC50 | inhalation | 25mg/m3/10M (25mg/m3) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | National Technical Information Service. Vol. PB158-508, |
| cat | LD50 | intravenous | 200ug/kg (0.2mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) | National Technical Information Service. Vol. PB158-508, |
| cat | LD50 | oral | 300ug/kg (0.3mg/kg) | BEHAVIORAL: COMA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | National Technical Information Service. Vol. PB158-508, |
| cat | LD50 | subcutaneous | 300ug/kg (0.3mg/kg) | BEHAVIORAL: COMA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | National Technical Information Service. Vol. PB158-508, |
| chicken | LDLo | intravenous | 15mg/kg (15mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 87, Pg. 90, 1946. | |
| dog | LC50 | inhalation | 25mg/m3/10M (25mg/m3) | BEHAVIORAL: COMA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | National Technical Information Service. Vol. PB158-508, |
| dog | LD50 | intravenous | 60ug/kg (0.06mg/kg) | BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Journal of Pharmacology and Experimental Therapeutics. Vol. 87, Pg. 90, 1946. |
| dog | LD50 | oral | 100ug/kg (0.1mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | National Technical Information Service. Vol. PB158-508, |
| dog | LD50 | subcutaneous | 100ug/kg (0.1mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) | National Technical Information Service. Vol. PB158-508, |
| domestic animals - goat/sheep | LC50 | inhalation | 200mg/m3/10M (200mg/m3) | BEHAVIORAL: COMA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | National Technical Information Service. Vol. PB158-508, |
| domestic animals - goat/sheep | LD50 | intramuscular | 600ug/kg (0.6mg/kg) | CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) | Journal of Pharmacology and Experimental Therapeutics. Vol. 87, Pg. 90, 1946. |
| domestic animals - goat/sheep | LD50 | intravenous | 600ug/kg (0.6mg/kg) | CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) | Journal of Pharmacology and Experimental Therapeutics. Vol. 87, Pg. 90, 1946. |
| domestic animals - goat/sheep | LD50 | oral | 1mg/kg (1mg/kg) | BEHAVIORAL: COMA GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | National Technical Information Service. Vol. PB158-508, |
| domestic animals - goat/sheep | LD50 | subcutaneous | 1mg/kg (1mg/kg) | BEHAVIORAL: COMA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | National Technical Information Service. Vol. PB158-508, |
| frog | LD50 | subcutaneous | 100ug/kg (0.1mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | National Technical Information Service. Vol. PB158-508, |
| frog | LD50 | unreported | 300mg/kg (300mg/kg) | PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Journal of Pharmacology and Experimental Therapeutics. Vol. 87, Pg. 90, 1946. |
| guinea pig | LC50 | inhalation | 100mg/m3/10M (100mg/m3) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Journal of the Chemical Society. Vol. -, Pg. 1773, 1948. |
| guinea pig | LD50 | intraperitoneal | 350ug/kg (0.35mg/kg) | BEHAVIORAL: TREMOR LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Journal of Pharmacology and Experimental Therapeutics. Vol. 87, Pg. 90, 1946. |
| guinea pig | LD50 | oral | 500ug/kg (0.5mg/kg) | BEHAVIORAL: COMA GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | National Technical Information Service. Vol. PB158-508, |
| guinea pig | LD50 | subcutaneous | 200ug/kg (0.2mg/kg) | BEHAVIORAL: COMA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | National Technical Information Service. Vol. PB158-508, |
| hamster | LD50 | intraperitoneal | 2500ug/kg (2.5mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: EXCITEMENT | Journal of Pharmacology and Experimental Therapeutics. Vol. 87, Pg. 90, 1946. |
| horse/donkey | LD50 | intramuscular | 500ug/kg (0.5mg/kg) | BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) BEHAVIORAL: EXCITEMENT | Journal of Pharmacology and Experimental Therapeutics. Vol. 87, Pg. 90, 1946. |
| man | TDLo | oral | 650ug/kg (0.65mg/kg) | GASTROINTESTINAL: NAUSEA OR VOMITING | National Technical Information Service. Vol. PB158-508, |
| monkey | LC50 | inhalation | 800mg/m3/10M (800mg/m3) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | National Technical Information Service. Vol. PB158-508, |
| monkey | LD50 | intravenous | 4mg/kg (4mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | Journal of Pharmacology and Experimental Therapeutics. Vol. 87, Pg. 90, 1946. |
| monkey | LD50 | oral | 10mg/kg (10mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | National Technical Information Service. Vol. PB158-508, |
| monkey | LD50 | subcutaneous | 10mg/kg (10mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) | National Technical Information Service. Vol. PB158-508, |
| monkey | LD50 | unreported | > 50mg/kg (50mg/kg) | Pharmacological Reviews. Vol. 1, Pg. 383, 1949. | |
| mouse | LC50 | inhalation | 3200mg/m3/10M (3200mg/m3) | Nature. Vol. 160, Pg. 179, 1947. | |
| mouse | LD50 | intraperitoneal | 7500ug/kg (7.5mg/kg) | Journal of Organic Chemistry. Vol. 21, Pg. 883, 1956. | |
| mouse | LD50 | intravenous | 17mg/kg (17mg/kg) | BEHAVIORAL: COMA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | National Technical Information Service. Vol. PB158-508, |
| mouse | LD50 | oral | 5mg/kg (5mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | National Technical Information Service. Vol. PB158-508, |
| mouse | LD50 | parenteral | 6mg/kg (6mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Journal of the Chemical Society. Vol. -, Pg. 1279, 1949. |
| mouse | LD50 | subcutaneous | 5mg/kg (5mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) | National Technical Information Service. Vol. PB158-508, |
| pig | LD50 | intraperitoneal | 400ug/kg (0.4mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) | Journal of Pharmacology and Experimental Therapeutics. Vol. 87, Pg. 90, 1946. |
| rabbit | LC50 | inhalation | 25mg/m3/10M (25mg/m3) | Nature. Vol. 160, Pg. 179, 1947. | |
| rabbit | LD50 | intravenous | 200ug/kg (0.2mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) | Journal of Pharmacology and Experimental Therapeutics. Vol. 87, Pg. 90, 1946. |
| rabbit | LD50 | oral | 500ug/kg (0.5mg/kg) | BEHAVIORAL: COMA GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | National Technical Information Service. Vol. PB158-508, |
| rabbit | LD50 | skin | 20mg/kg (20mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Journal of the Chemical Society. Vol. -, Pg. 1773, 1948. |
| rabbit | LD50 | subcutaneous | 300ug/kg (0.3mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) | National Technical Information Service. Vol. PB158-508, |
| rat | LC50 | inhalation | 300mg/m3/10M (300mg/m3) | Nature. Vol. 160, Pg. 179, 1947. | |
| rat | LD50 | intramuscular | 2500ug/kg (2.5mg/kg) | Nature. Vol. 160, Pg. 179, 1947. | |
| rat | LD50 | oral | 3500ug/kg (3.5mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | National Technical Information Service. Vol. PB158-508, |
| rat | LD50 | subcutaneous | 5mg/kg (5mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT | Journal of Pharmacology and Experimental Therapeutics. Vol. 87, Pg. 90, 1946. |