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Cas Database |
| Name |
Acetic acid,2,2-dichloro-, ethyl ester |
EINECS | 208-611-6 |
| CAS No. | 535-15-9 | Density | 1.295 g/cm3 |
| PSA | 26.30000 | LogP | 1.35320 |
| Solubility | with ethanol, ethyl ether immiscible, insoluble in water | Melting Point |
N/A |
| Formula | C4H6Cl2O2 | Boiling Point | 151.1 °C at 760 mmHg |
| Molecular Weight | 156.996 | Flash Point | 55.6 °C |
| Transport Information | UN 2810 | Appearance | colorless liquid |
| Safety | 23-26-36 | Risk Codes | 20/21-36/37 |
| Molecular Structure |
|
Hazard Symbols |
 Xn
|
| Synonyms |
Aceticacid, dichloro-, ethyl ester (6CI,7CI,8CI,9CI);Dichloroacetic acid ethylester;Ethyl 2,2-dichloroacetate;Ethyl dichloroacetate;NSC 27788;NSC 6748;Acetic acid, dichloro-, ethyl ester;AC1L1VZN;35820_ALDRICH; |
Article Data | 57 |
Acetic acid,2,2-dichloro-, ethyl ester Synthetic route
| Conditions | Yield |
|---|---|
| at 0℃; | 96% |
- 54567-92-9
1,1,1-triethoxy-2,2-dichloroethane
A
- 64-17-5
ethanol
B
- 141-78-6
ethyl acetate
C
- 535-15-9
ethyl 1,1-dichloroacetate
| Conditions | Yield |
|---|---|
| With acetic acid Heating; | A n/a B n/a C 95% |
| Conditions | Yield |
|---|---|
| With pyridine for 2h; Heating; | A 9.2 g B 82.2% |
| Conditions | Yield |
|---|---|
| With palladium 10% on activated carbon; hydrogen In N,N-dimethyl acetamide at 25℃; under 760.051 Torr; for 1h; chemoselective reaction; | 79% |
| With 10% Pt/activated carbon; hydrogen In N,N-dimethyl acetamide at 25℃; under 760.051 Torr; for 1h; chemoselective reaction; | 79% |
| With N-ethyl-N,N-diisopropylamine In acetonitrile at 28℃; for 72h; Irradiation; Inert atmosphere; | 70% |
- 64-17-5
ethanol
- 87651-34-1
pentachloro-2-(trimethylsiloxy)propene
A
- 67-66-3
chloroform
B
- 1825-62-3
ethyl trimethylsilyl ether
C
- 535-15-9
ethyl 1,1-dichloroacetate
| Conditions | Yield |
|---|---|
| With triethylamine for 8h; Heating; Yields of byproduct given; | A n/a B n/a C 71% |
| With triethylamine for 8h; Heating; Yield given; | A n/a B n/a C 71% |
- 86164-39-8
2,2-dichloro-3-oxo-propionic acid ethyl ester
A
- 535-15-9
ethyl 1,1-dichloroacetate
B
- 103-70-8
Formanilid
| Conditions | Yield |
|---|---|
| With aniline In tetrachloromethane for 12h; Ambient temperature; | A 50% B 66% |
- 86164-39-8
2,2-dichloro-3-oxo-propionic acid ethyl ester
- 62-53-3
aniline
A
- 535-15-9
ethyl 1,1-dichloroacetate
B
- 103-70-8
Formanilid
| Conditions | Yield |
|---|---|
| In tetrachloromethane for 12h; Ambient temperature; | A 50% B 66% |
- 64-17-5
ethanol
- 79-01-6
Trichloroethylene
- 141-78-6
ethyl acetate
A
- 354-14-3
freon-121
B
- 535-15-9
ethyl 1,1-dichloroacetate
| Conditions | Yield |
|---|---|
| With chlorine monofluoride 1.) Freon 113; 2.) 20 - 25 deg C, 30 min.; Yield given. Multistep reaction; | A 65% B n/a |
- 79-43-6
dichloro-acetic acid
- 1569262-64-1
ethyl N-tert-butyl-4-nitrobenzenesulfonimidate
- 535-15-9
ethyl 1,1-dichloroacetate
| Conditions | Yield |
|---|---|
| In dichloromethane Heating; | 58% |
| Conditions | Yield |
|---|---|
| With phosphorus pentoxide; copper(II) sulfate; sodium sulfate for 2h; Heating; | 40% |
| With hydrogenchloride | |
| With sulfuric acid unter wiederholtem Abdestillieren des entstandenen Wassers mit Benzol; |
Acetic acid,2,2-dichloro-, ethyl ester Specification
The Acetic acid,2,2-dichloro-, ethyl ester with CAS registry number of 535-15-9 is also known as Acetic acid, dichloro-, ethyl ester. The IUPAC name is Ethyl 2,2-dichloroacetate. It belongs to product categories of C2 to C5; Carbonyl Compounds; Esters. Its EINECS registry number is 208-611-6. In addition, the formula is C4H6Cl2O2 and the molecular weight is 157. What's more, This chemical can be used as solvent and medicine synthesis intermediates.
Physical properties about Acetic acid,2,2-dichloro-, ethyl ester are: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.52; (4)ACD/LogD (pH 7.4): 1.52; (5)ACD/BCF (pH 5.5): 8.45; (6)ACD/BCF (pH 7.4): 8.45; (7)ACD/KOC (pH 5.5): 160.34; (8)ACD/KOC (pH 7.4): 160.34; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3Å2; (13)Index of Refraction: 1.441; (14)Molar Refractivity: 32.01 cm3; (15)Molar Volume: 121.1 cm3; (16)Polarizability: 12.69×10-24cm3; (17)Surface Tension: 32.9 dyne/cm; (18)Density: 1.295 g/cm3; (19)Flash Point: 55.6 °C; (20)Enthalpy of Vaporization: 38.8 kJ/mol; (21)Boiling Point: 151.1 °C at 760 mmHg; (22)Vapour Pressure: 3.72 mmHg at 25 °C.
Preparation of Acetic acid,2,2-dichloro-, ethyl ester: it is prepared by reaction of dichloroacetic acid with ethanol. The reaction needs reagents P2O5, CuSO4, Na2SO4 and other condition of heating for 2 hours. The yield is about 40%.
Uses of Acetic acid,2,2-dichloro-, ethyl ester: it is used to produce a-Chlor-cyclohexyl-essigsaeureaethylester by reaction with Cyclohexene. The reaction occurs with reagents Na2S2O4, NaHCO3 and solvent dimethylsulfoxide at 75 °C for 7 hours. The yield is about 65%.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes and respiratory system. This chemical is Harmful by inhalation and in contact with skin. During using it, wear suitable protective clothing and do not breathe gas/fumes/vapour/spray. In case of contact with eyes, rinse immediately with plenty of water and seek medicl advice.
You can still convert the following datas into molecular structure:
1. SMILES: ClC(Cl)C(=O)OCC
2. InChI: InChI=1/C4H6Cl2O2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3
3. InChIKey: IWYBVQLPTCMVFO-UHFFFAOYAQ
4. Std. InChI: InChI=1S/C4H6Cl2O2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3
5. Std. InChIKey: IWYBVQLPTCMVFO-UHFFFAOYSA-N
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