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| CAS No.: | 638-07-3 |
|---|---|
| Name: | Ethyl 4-chloroacetoacetate |
| Molecular Structure: | |
|
|
|
| Formula: | C6H9ClO3 |
| Molecular Weight: | 164.589 |
| Synonyms: | Acetoaceticacid, 4-chloro-, ethyl ester (7CI,8CI);4-Chloro acetoethylacetate;4-Chloro-3-oxobutanoic acid ethyl ester;4-Chloro-3-oxobutyric acid ethylester;4-Chloroacetoacetic acid ethyl ester;Ethyl (chloroacetyl)acetate;Ethyl3-oxo-4-chlorobutanoate;Ethyl 4-chloro-3-oxobutanoate;Ethyl4-chloro-3-oxobutyrate;Ethyl g-chloroacetoacetate;Ethyl w-chloroacetoacetate;g-Chloroacetoacetic acid ethyl ester; |
| EINECS: | 211-317-0 |
| Density: | 1.179 g/cm3 |
| Melting Point: | -8 °C |
| Boiling Point: | 235.5 °C at 760 mmHg |
| Flash Point: | 96.7 °C |
| Solubility: | 47.5 g/L (20 ºC) in water |
| Appearance: | Colorless to pale reddish-yellow clear liquid |
| Hazard Symbols: |
 T,  N,  C
|
| Risk Codes: | 25-34-51/53-24/25-36 |
| Safety: | 26-36-45-61-36/37/39-27 |
| Transport Information: | UN 2922 8/PG 2 |
| PSA: | 43.37000 |
| LogP: | 0.74750 |
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| Conditions | Yield |
|---|---|
| Stage #1: ethyl acetoacetate With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at 0℃; for 1h; Inert atmosphere; Stage #2: With methyl chlorosulfate In tetrahydrofuran; hexane at -78℃; for 0.5h; Inert atmosphere; | 100% |
| Conditions | Yield |
|---|---|
| In ethanol; dimethyl sulfoxide at 128 - 152℃; under 3648.24 - 6840.46 Torr; for 22h; Temperature; Pressure; Inert atmosphere; | 98.7% |
| Conditions | Yield |
|---|---|
| In methanol; N,N-dimethyl-formamide at 110 - 145℃; under 2280.15 - 6080.41 Torr; for 15h; Inert atmosphere; | 97.3% |
| Conditions | Yield |
|---|---|
| Stage #1: 4-methyleneoxetan-2-one With chlorine In dichloromethane under 225.023 Torr; Flow reactor; Stage #2: ethanol at 40 - 70℃; under 712.571 Torr; for 4h; | 93% |
| Stage #1: 4-methyleneoxetan-2-one With chlorine; sodium hydroxide; copper dichloride In dichloromethane at -40 - 10℃; Stage #2: ethanol In dichloromethane Temperature; | 90% |
- 591-78-6
n-hexan-2-one
- 6082-74-2
4,4-dichloro-3-oxobutyric acid ethyl ester
A
- 638-07-3
ethyl (2-chloroaceto)acetate
| Conditions | Yield |
|---|---|
| With iron pentacarbonyl In benzene at 80℃; Reformatsky-type addition; | A 75 % Chromat. B n/a |
- 591-78-6
n-hexan-2-one
- 6082-74-2
4,4-dichloro-3-oxobutyric acid ethyl ester
A
- 638-07-3
ethyl (2-chloroaceto)acetate
B
- 141-97-9
ethyl acetoacetate
| Conditions | Yield |
|---|---|
| With iron pentacarbonyl; water; N,N-dimethyl-formamide In benzene at 80℃; | A 40 % Chromat. B 16 % Chromat. |
| Conditions | Yield |
|---|---|
| With iron pentacarbonyl; water In benzene at 80℃; | 65 % Chromat. |
- 6082-74-2
4,4-dichloro-3-oxobutyric acid ethyl ester
- 100-52-7
benzaldehyde
A
- 638-07-3
ethyl (2-chloroaceto)acetate
B
- 1503-99-7
ethyl 3-oxo-5-phenylpent-4-enoate
| Conditions | Yield |
|---|---|
| With iron pentacarbonyl In benzene at 80℃; Reformatsky-type addition; | A 70 % Chromat. B n/a |
| Conditions | Yield |
|---|---|
| Stage #1: 4-chloroacetoacetyl chloride; ethanol Industry scale; Stage #2: With sodium hydroxide In water Product distribution / selectivity; | |
| In dichloromethane | 156.3 g |
- 150-19-6
O-methylresorcine
- 638-07-3
ethyl (2-chloroaceto)acetate
- 41295-55-0
4-(chloromethyl)-7-methoxy-2H-chromen-2-one
| Conditions | Yield |
|---|---|
| With methanesulfonic acid at 20℃; | 100% |
| With silica gel supported zirconyl chloride octahydrate at 90℃; for 0.5h; Pechmann condensation reaction; | 96% |
| With perchloric acid; sulfuric acid at 25℃; | 95.2% |
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Chemistry
Product Name: Ethyl 4-chloroacetoacetate (CAS NO.638-07-3)
Molecular Formula: C6H9ClO3
Molecular Weight: 164.59g/mol
Mol File: 638-07-3.mol
EINECS: 211-317-0
Appearance: Colorless to pale reddish-yellow clear liquid
Melting Point: -8 °C
Boiling point: 235.5 °C at 760 mmHg
Storage Temperature: 2-8°C
Flash Point: 96.7 °C
Density: 1.179 g/cm3
Refractive index: n20/D 1.452(lit.)
Water Solubility: 47.5 g/L (20 ºC)
Index of Refraction: 1.436
Molar Refractivity: 36.49 cm3
Molar Volume: 139.5 cm3
Surface Tension: 34.8 dyne/cm
Enthalpy of Vaporization: 47.23 kJ/mol
Vapour Pressure: 0.0498 mmHg at 25°C
XLogP3-AA: 0.9
H-Bond Donor: 0
H-Bond Acceptor: 3
Structure Descriptors of Ethyl 4-chloroacetoacetate (CAS NO.638-07-3):
IUPAC Name: ethyl 4-chloro-3-oxobutanoate
Canonical SMILES: CCOC(=O)CC(=O)CCl
InChI: InChI=1S/C6H9ClO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3
InChIKey: OHLRLMWUFVDREV-UHFFFAOYSA-N
Product Categories: Pharmaceutical Intermediates; Halogen compounds; C6 to C7; Carbonyl Compounds; Esters
Uses
Ethyl 4-chloroacetoacetate (CAS NO.638-07-3) can be used in medicine and pesticide intermediates.
Toxicity Data With Reference
| 1. | ipr-rat LD50:108 mg/kg | OYYAA2 Oyo Yakuri. Pharmacometrics. 33 (1987),695. | ||
| 2. | ipr-mus LD50:88 mg/kg | OYYAA2 Oyo Yakuri. Pharmacometrics. 33 (1987),695. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Safety Information of Ethyl 4-chloroacetoacetate (CAS NO.638-07-3):
Hazard Codes: T
,N
,C
Risk Statements: 25-34-51/53-24/25-36
R25 :Toxic if swallowed.
R34:Causes burns.
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
R24:Toxic in contact with skin.
R25 :Toxic if swallowed. R36:Irritating to eyes.
Safety Statements: 26-36-45-61-36/37/39-27
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S27:Take off immediately all contaminated clothing.
RIDADR: UN 2922 8/PG 2
WGK Germany: 3
RTECS: AK5110000
F: 8-10-19-21
HazardClass: 8
PackingGroup: II
HS Code: 29183000
Specification
Ethyl 4-chloroacetoacetate , its CAS NO. is 638-07-3, the synonyms are Butanoic acid, 4-chloro-3-oxo-, ethyl ester ; Ethyl 4-chloro-3-oxobutanoate ; Ethyl gamma-chloroacetoacetate ; Acetoacetic acid, 4-chloro-, ethyl ester .