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78834-75-0

Basic Information
CAS No.: 78834-75-0
Name: Heptanoic acid,7-chloro-2-oxo-, ethyl ester
Article Data: 9
Cas Database
Molecular Structure:
Molecular Structure of 78834-75-0 (Heptanoic acid,7-chloro-2-oxo-, ethyl ester)
Formula: C9H15ClO3
Molecular Weight: 206.669
Synonyms: Ethyl 7-chloro-2-oxohepanoate;
EINECS: 278-992-1
Density: 1.093 g/cm3
Melting Point: N/A
Boiling Point: 281.2 °C at 760 mmHg
Flash Point: 111.3 °C
Solubility: N/A
Appearance: Slight green or slight yellow, clear Liquid
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 43.37000
LogP: 1.91780
Synthetic route
54512-75-3

1-bromo-5-chloropentane

95-92-1

oxalic acid diethyl ester

78834-75-0

ethyl-7-Chloro-2-oxoheptanoate

Conditions
ConditionsYield
Stage #1: 1-bromo-5-chloropentane; oxalic acid diethyl ester In tetrahydrofuran at -25 - -10℃; for 1h; Inert atmosphere;
Stage #2: With hydrogenchloride In tetrahydrofuran; water at 0℃; Reagent/catalyst; Inert atmosphere;
99.1%
Stage #1: 1-bromo-5-chloropentane With magnesium
Stage #2: oxalic acid diethyl ester In tetrahydrofuran at -15℃;
Stage #3: With hydrogenchloride In tetrahydrofuran Product distribution / selectivity;
90%
Grignard Reaction;
1174680-07-9

ethyl 7-chloro-α-hydroxyheptylate

78834-75-0

ethyl-7-Chloro-2-oxoheptanoate

Conditions
ConditionsYield
With sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; sodium hydrogencarbonate; potassium bromide In dichloromethane; water at -2 - 8℃; for 3h;97%
With sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; sodium hydrogencarbonate; potassium bromide In dichloromethane; water at -1 - 5℃; for 2.5h; Product distribution / selectivity;

C9H16ClO6S(1-)*Na(1+)

78834-75-0

ethyl-7-Chloro-2-oxoheptanoate

Conditions
ConditionsYield
With hydrogenchloride In water; toluene at 50 - 55℃; for 2h; Temperature; Solvent;86.5%
64-17-5

ethanol

C7H10ClNO

78834-75-0

ethyl-7-Chloro-2-oxoheptanoate

Conditions
ConditionsYield
With sulfuric acid at 90℃; for 3.5h; Temperature;78%
278605-08-6

5-chloro-n-pentylmagnesium bromide

95-92-1

oxalic acid diethyl ester

78834-75-0

ethyl-7-Chloro-2-oxoheptanoate

Conditions
ConditionsYield
Stage #1: 5-chloro-n-pentylmagnesium bromide; oxalic acid diethyl ester In tetrahydrofuran at -30 - 5℃;
Stage #2: With hydrogenchloride In tetrahydrofuran Product distribution / selectivity;
74%
1022895-93-7

ethyl (E)-7-chloro-2-((S)-2,2-dimethylcyclopropanecarboxamido)-2-heptenoate

A

78834-75-0

ethyl-7-Chloro-2-oxoheptanoate

B

75885-58-4

(S)-2,2-dimethylcyclopropanecarboxamide

Conditions
ConditionsYield
Stage #1: ethyl (E)-7-chloro-2-((S)-2,2-dimethylcyclopropanecarboxamido)-2-heptenoate With toluene-4-sulfonic acid In dichloromethane at 20℃;
Stage #2: With sodium hydroxide; water In dichloromethane pH=8 - 9; Product distribution / selectivity;
Stage #1: ethyl (E)-7-chloro-2-((S)-2,2-dimethylcyclopropanecarboxamido)-2-heptenoate With methanesulfonic acid In toluene at 30℃;
Stage #2: With sodium hydroxide; water In toluene pH=8 - 9; Product distribution / selectivity;
2009-83-8

6-chloro-1-hexanol

78834-75-0

ethyl-7-Chloro-2-oxoheptanoate

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: sodium hydrogencarbonate; sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical / potassium bromide / dichloromethane; water / 0.83 h / -5 - 10 °C
2.1: sodium hydrogensulfite / water / 2.67 h / 5 °C
2.2: 12 h / 5 - 20 °C
3.1: hydrogenchloride; water / 140 h / 25 °C
4.1: sulfuric acid / Reflux
5.1: sodium hydrogencarbonate; sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical / potassium bromide / dichloromethane; water / 2.5 h / -1 - 5 °C
View Scheme
52387-36-7

6-chlorohexanal

78834-75-0

ethyl-7-Chloro-2-oxoheptanoate

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: sodium hydrogensulfite / water / 2.67 h / 5 °C
1.2: 12 h / 5 - 20 °C
2.1: hydrogenchloride; water / 140 h / 25 °C
3.1: sulfuric acid / Reflux
4.1: sodium hydrogencarbonate; sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical / potassium bromide / dichloromethane; water / 2.5 h / -1 - 5 °C
View Scheme
Multi-step reaction with 4 steps
1.1: water; sodium hydrogensulfite / 1 h / 35 °C
1.2: 0.5 h / 35 - 40 °C
2.1: water; potassium carbonate; dihydrogen peroxide / dimethyl sulfoxide / 5 h / 35 - 40 °C
3.1: sulfuric acid / 9 h / Reflux
4.1: sodium hydrogencarbonate; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; potassium bromide; sodium hypochlorite / water; dichloromethane / 3 h / -2 - 8 °C
View Scheme
1174680-06-8

7-chloro-2-hydroxyheptanoic acid

78834-75-0

ethyl-7-Chloro-2-oxoheptanoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: sulfuric acid / Reflux
2: sodium hydrogencarbonate; sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical / potassium bromide / dichloromethane; water / 2.5 h / -1 - 5 °C
View Scheme
1174680-05-7

7-chloro-α-hydroxyheptonitrile

78834-75-0

ethyl-7-Chloro-2-oxoheptanoate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: hydrogenchloride; water / 140 h / 25 °C
2: sulfuric acid / Reflux
3: sodium hydrogencarbonate; sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical / potassium bromide / dichloromethane; water / 2.5 h / -1 - 5 °C
View Scheme
Multi-step reaction with 3 steps
1: water; potassium carbonate; dihydrogen peroxide / dimethyl sulfoxide / 5 h / 35 - 40 °C
2: sulfuric acid / 9 h / Reflux
3: sodium hydrogencarbonate; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; potassium bromide; sodium hypochlorite / water; dichloromethane / 3 h / -2 - 8 °C
View Scheme
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    Ethyl 7-chloro-2-oxoheptanoate Basic information Product Name: Ethyl 7-chloro-2-oxoheptanoate Synonyms: ETHYL 7-CHLORO-2-OXOHEPTANOATE;Ethyl 7-Chloro-2-Otoheptanoat

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Chemistry

The Molecular formula of ethyl 7-chloro-2-oxoheptanoate(78834-75-0): C9H15ClO3
The Molecular Weight of ethyl 7-chloro-2-oxoheptanoate(78834-75-0): 206.67
The Molecular Structure of  ethyl 7-chloro-2-oxoheptanoate(78834-75-0):
EINECS: 278-992-1
Boiling Point: 281.2 °C at 760 mmHg 
Flash Point: 111.3 °C 
Index of Refraction: 1.445 
Molar Refractivity: 50.39 cm
Molar Volume: 189 cm3 
Polarizability: 19.97 10-24 cm
Surface Tension: 34.5 dyne/cm 
Density: 1.093 g/cm
Enthalpy of Vaporization: 52 kJ/mol 
Vapour Pressure: 0.00361 mmHg at 25°C 
IUPAC Name: ethyl 7-chloro-2-oxoheptanoate
Synonyms: ETHYL 7-CHLORO-2-OXOHEPTANOATE;7-Chloro-2-oxoheptanoic acid ethyl ester;Ethyl 7-Chloro-2-Otoheptanoate;