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| CAS No.: | 626-35-7 |
|---|---|
| Name: | Ethyl nitroacetate |
| Article Data: | 60 |
| Molecular Structure: | |
|
|
|
| Formula: | C4H7NO4 |
| Molecular Weight: | 133.104 |
| Synonyms: | Ethlnitroacetate;4-02-00-00537 (Beilstein Handbook Reference);Nitroacetic acid ethyl ester; |
| EINECS: | 210-944-7 |
| Density: | 1.201 g/cm3 |
| Boiling Point: | 208.565 °C at 760 mmHg |
| Flash Point: | 92.222 °C |
| Solubility: | slightly soluble in water |
| Appearance: | clear colourless to slightly yellow liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 38 |
| Safety: | 23-24/25-37 |
| PSA: | 72.12000 |
| LogP: | 0.34940 |
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- 107-10-8
propylamine
- 1010117-23-3
diethyl 2-nitro-3-oxopentanedioate
A
- 626-35-7
nitroacetic acid ethyl ester
B
- 71510-96-8
ethyl 3-propylamino-3-oxopropanoate
| Conditions | Yield |
|---|---|
| In dichloromethane at 20℃; for 24h; | A n/a B 100% |
- 1010117-23-3
diethyl 2-nitro-3-oxopentanedioate
- 104-94-9
4-methoxy-aniline
A
- 626-35-7
nitroacetic acid ethyl ester
B
- 5382-15-0
ethyl 3-((4-methoxyphenyl)amino)-3-oxopropanoate
| Conditions | Yield |
|---|---|
| In dichloromethane at 20℃; for 24h; | A n/a B 100% |
- 67-56-1
methanol
- 1010117-23-3
diethyl 2-nitro-3-oxopentanedioate
A
- 626-35-7
nitroacetic acid ethyl ester
B
- 6186-89-6
ethyl methyl malonate
| Conditions | Yield |
|---|---|
| In chloroform at 60℃; for 24h; | A n/a B 99% |
- 51026-98-3
ethyl 2-nitro-3-oxobutyrate
- 626-35-7
nitroacetic acid ethyl ester
| Conditions | Yield |
|---|---|
| With sulfuric acid In methanol for 1h; | 97% |
| In ethanol at 15 - 25℃; for 10h; |
- 14011-27-9
ethyl chloronitroacetate
- 603-35-0
triphenylphosphine
A
- 626-35-7
nitroacetic acid ethyl ester
B
- 791-28-6
Triphenylphosphine oxide
| Conditions | Yield |
|---|---|
| In methanol; benzene at 20℃; for 12h; | A 71.5% B 96% |
| Conditions | Yield |
|---|---|
| With dicyclohexyl-carbodiimide In tetrahydrofuran at 0℃; | 90% |
| With dicyclohexyl-carbodiimide In tetrahydrofuran at 0 - 20℃; for 24h; Inert atmosphere; Sonication; | 17% |
| With sulfuric acid | |
| With sulfuric acid at -15 - 3℃; | |
| With hydrogenchloride |
| Conditions | Yield |
|---|---|
| With acetic acid In nitromethane; dimethyl sulfoxide | 83% |
| With potassium hydroxide; nitrogen In nitromethane; dimethyl sulfoxide | 68% |
| With N2 In tetrahydrofuran; nitromethane |
- 1010117-23-3
diethyl 2-nitro-3-oxopentanedioate
- 107-11-9
1-amino-2-propene
A
- 626-35-7
nitroacetic acid ethyl ester
B
- 118081-79-1
ethyl 3-(allylamino)-3-oxopropanoate
| Conditions | Yield |
|---|---|
| In chloroform at 20℃; for 24h; | A n/a B 80% |
| Conditions | Yield |
|---|---|
| With HOF* CH3CN In chloroform at 0℃; | 75% |
- 14011-27-9
ethyl chloronitroacetate
- 123-38-6
propionaldehyde
A
- 626-35-7
nitroacetic acid ethyl ester
B
- 84115-12-8
ethyl α-chloro-α-nitro-β-hydroxyvalerate
| Conditions | Yield |
|---|---|
| With zinc; iodine In diethyl ether for 25h; Heating; reaction with other aliphatic carbonyl compounds; | A n/a B 72% |
| With zinc; iodine In diethyl ether 1) 5 h, reflux, 2) 20 h, r.t.; | A n/a B 72% |
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Specification
The Ethyl nitroacetate, with the CAS registry number 626-35-7, is also known as Nitroacetic acid ethyl ester. It belongs to the product categories of C2 to C5; Carbonyl Compounds; Esters. Its EINECS number is 210-944-7. This chemical's molecular formula is C4H7NO4 and molecular weight is 133.10. What's more, its systematic name is Ethyl nitroacetate. Its classification code is Drug / Therapeutic Agent. This chemical should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides.
Physical properties of Ethyl nitroacetate are: (1)ACD/LogP: 0.518; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.34; (4)ACD/LogD (pH 7.4): -1.05; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 30.22; (8)ACD/KOC (pH 7.4): 1.24; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 72.12 Å2; (13)Index of Refraction: 1.426; (14)Molar Refractivity: 28.378 cm3; (15)Molar Volume: 110.823 cm3; (16)Polarizability: 11.25×10-24cm3; (17)Surface Tension: 37.7 dyne/cm; (18)Density: 1.201 g/cm3; (19)Flash Point: 92.222 °C; (20)Enthalpy of Vaporization: 44.483 kJ/mol; (21)Boiling Point: 208.565 °C at 760 mmHg; (22)Vapour Pressure: 0.2 mmHg at 25°C.
Preparation: this chemical can be prepared by ethanol and nitroacetic acid at the temperature of 0°C. This reaction will need reagent DCC and solvent tetrahydrofuran. The yield is about 90%.
Uses of Ethyl nitroacetate: it can be used to produce Nitroacetic acid 2-(trimethylsilyl)ethyl ester by heating. It will need reagent titanium tetraisopropoxide and solvent benzene with the reaction time of 1 hour. The yield is about 79%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to skin. You should not breathe dust. When using it, you must avoid contact with skin and eyes and you need wear suitable protective gloves.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)CC(=O)OCC
(2)Std. InChI: InChI=1S/C4H7NO4/c1-2-9-4(6)3-5(7)8/h2-3H2,1H3
(3)Std. InChIKey: FTKASJMIPSSXBP-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mammal (species unspecified) | LC | inhalation | > 728mg/m3/2H (728mg/m3) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 24(7), Pg. 49, 1980. | |
| mouse | LD50 | intraperitoneal | 1400mg/kg (1400mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 24(7), Pg. 49, 1980. |
| mouse | LD50 | oral | 5250mg/kg (5250mg/kg) | LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 24(7), Pg. 49, 1980. |
| rat | LD50 | intraperitoneal | 2275mg/kg (2275mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Vsesoyuznyi Institut Nauchnoi i Tekhnicheskoi Informatsii Vol. #6802-83, |