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| CAS No.: | 32807-28-6 |
|---|---|
| Name: | Methyl 4-chloro-3-oxo-butanoate |
| Molecular Structure: | |
|
|
|
| Formula: | C5H7ClO3 |
| Molecular Weight: | 150.562 |
| Synonyms: | Acetoaceticacid, 4-chloro-, methyl ester (8CI);4-Chloro-3-oxo-butyric acid methyl ester;4-Chloro-3-oxobutanoic acid methyl ester;4-Chloroacetoacetic acid methylester;Methyl 3-oxo-4-chlorobutanoate;Methyl 4-chloro-3-oxobutanoate;Methyl4-chloro-3-oxobutyrate;Methyl 4-chloroacetoacetate;Methyl g-chloroacetoacetate;Methyl w-chloroacetoacetate;g-Chloroacetoacetic acid methylester; |
| EINECS: | 251-230-5 |
| Density: | 1.224 g/cm3 |
| Melting Point: | 14-16 °C |
| Boiling Point: | 228.984 °C at 760 mmHg |
| Flash Point: | 102.778 °C |
| Solubility: | 71 g/L in water at 20 °C |
| Appearance: | Clear colorless liquid to pale yellow liquid |
| Hazard Symbols: |
 T
|
| Risk Codes: | 25-34 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 2810 6.1/PG 2 |
| PSA: | 43.37000 |
| LogP: | 0.35740 |
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- 96-34-4
methyl chloroacetate
- 32807-28-6
Methyl 4-chloroacetoacetate
| Conditions | Yield |
|---|---|
| With magnesium In tetrahydrofuran 1.) 30-35 deg C, 7 h, 2.) overnight, 3.) reflux, 2 h.; | 41% |
| With diethyl ether; magnesium; mercury dichloride |
- 84200-22-6
4-chloro-4-chloromethyloxetan-2-one
- 32807-28-6
Methyl 4-chloroacetoacetate
| Conditions | Yield |
|---|---|
| With sodium hydrogencarbonate In methanol |
| Conditions | Yield |
|---|---|
| Stage #1: methanol; 4-chloroacetoacetyl chloride Industry scale; Stage #2: With sodium hydroxide In water Industry scale; |
- 105-45-3
acetoacetic acid methyl ester
- 32807-28-6
Methyl 4-chloroacetoacetate
| Conditions | Yield |
|---|---|
| With chlorine In tetrachloromethane at 20℃; |
- 32807-28-6
Methyl 4-chloroacetoacetate
- 122-51-0
orthoformic acid triethyl ester
| Conditions | Yield |
|---|---|
| With acetic anhydride Heating; | 100% |
- 32807-28-6
Methyl 4-chloroacetoacetate
- 122-51-0
orthoformic acid triethyl ester
- 1027781-86-7
methyl 2-(chloroacetyl)-3-ethoxyacrylate
| Conditions | Yield |
|---|---|
| With acetic anhydride for 24h; Heating; | 100% |
- 32807-28-6
Methyl 4-chloroacetoacetate
- 10488-68-3
methyl 4-chloro-3-hydroxybutanoate
| Conditions | Yield |
|---|---|
| With potassium borohydride In ethanol at 0 - 5℃; | 98.6% |
| Stage #1: Methyl 4-chloroacetoacetate With sodium tetrahydroborate In methanol at 0 - 20℃; for 2.25h; Stage #2: With hydrogenchloride; water In methanol | 77% |
| With sodium tetrahydroborate | |
| With sodium tetrahydroborate In methanol at 20℃; | |
| With sodium tetrahydroborate In methanol at 20℃; |
- 64-17-5
ethanol
- 32807-28-6
Methyl 4-chloroacetoacetate
| Conditions | Yield |
|---|---|
| at 80℃; for 16h; Inert atmosphere; | 98% |
- 67-56-1
methanol
- 32807-28-6
Methyl 4-chloroacetoacetate
- 110104-60-4
(E)-4-chloro-3-methoxy-but-2-enoic acid methyl ester
| Conditions | Yield |
|---|---|
| Stage #1: methanol; Methyl 4-chloroacetoacetate With thionyl chloride at -10 - 20℃; Stage #2: With methanesulfonic acid at 150℃; under 75.006 Torr; | 96.4% |
| Stage #1: methanol; Methyl 4-chloroacetoacetate With hydrogenchloride at 20℃; for 15h; Stage #2: With methanesulfonic acid at 125 - 130℃; under 75.006 Torr; | 87% |
| With thionyl chloride; methanesulfonic acid 1.) 25 deg C, 3 h, 2.) 125 - 130 deg C, 100 mbar, 2,5 h; Yield given. Multistep reaction; |
- 32807-28-6
Methyl 4-chloroacetoacetate
- 108-98-5
thiophenol
- 71483-05-1
methyl 3-oxo-4-(phenylthio)butanoate
| Conditions | Yield |
|---|---|
| With sodium In methanol for 0.5h; Ambient temperature; | 96% |
| With sodium hydroxide In ethanol; isopropyl alcohol at 100℃; for 0.5h; | 94% |
| With triethylamine for 4h; | |
| With sodium acetate In ethanol for 1h; Reflux; | 950 mg |
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Consensus Reports
Specification
The Butanoic acid,4-chloro-3-oxo-, methyl ester, with the CAS registry number 32807-28-6, is also known as 4-Chloro-3-oxobutanoic acid methyl ester. It belongs to the product categories of Halogen compounds; Organic acids; C2 to C5; Carbonyl Compounds;Esters; Aliphatics; Intermediates & Fine Chemicals; Pharmaceuticals. Its EINECS number is 251-230-5. This chemical's molecular formula is C5H7ClO3 and molecular weight is 150.56. What's more, its systematic name is methyl 4-chloro-3-oxobutanoate. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Moreover, it should be ensured that the workshop is well ventilated or equipped with exhaust devices. It is used as intermediates in organic synthesis.
Physical properties of Butanoic acid,4-chloro-3-oxo-, methyl ester are: (1)ACD/LogP: -0.279; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.28; (4)ACD/LogD (pH 7.4): -0.28; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 16.79; (8)ACD/KOC (pH 7.4): 16.67; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.431; (14)Molar Refractivity: 31.867 cm3; (15)Molar Volume: 123.056 cm3; (16)Polarizability: 12.633×10-24cm3; (17)Surface Tension: 35.0 dyne/cm; (18)Density: 1.224 g/cm3; (19)Flash Point: 102.778 °C; (20)Enthalpy of Vaporization: 46.559 kJ/mol; (21)Boiling Point: 228.984 °C at 760 mmHg; (22)Vapour Pressure: 0.071 mmHg at 25°C.
Preparation of Butanoic acid,4-chloro-3-oxo-, methyl ester: this chemical can be prepared by chloroacetic acid methyl ester at the temperature of 30-35 °C. This reaction will need reagent magnesium and solvent tetrahydrofuran with the reaction time of 7 hours. The yield is about 41%.
Uses of Butanoic acid,4-chloro-3-oxo-, methyl ester: it can be used to produce Methyl 4-chloro-3-hydroxybutanoate at the ambient temperature. It will need reagents NAD, 2-propanol and solvents H2O, hexane. The yield is about 76%.
When you are using this chemical, please be cautious about it as the following:
It is toxic if swallowed and can cause burns. 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 can still convert the following datas into molecular structure:
(1)SMILES: ClCC(=O)CC(=O)OC
(2)Std. InChI: InChI=1S/C5H7ClO3/c1-9-5(8)2-4(7)3-6/h2-3H2,1H3
(3)Std. InChIKey: HFLMYYLFSNEOOT-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 91mg/kg (91mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Oyo Yakuri. Pharmacometrics. Vol. 33, Pg. 695, 1987. |
| rat | LD50 | intraperitoneal | 77mg/kg (77mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Oyo Yakuri. Pharmacometrics. Vol. 33, Pg. 695, 1987. |