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40635-66-3

Basic Information
CAS No.: 40635-66-3
Name: 1-Chlorocarbonyl-1-methylethyl acetate
Article Data: 11
Molecular Structure:
Molecular Structure of 40635-66-3 (1-Chlorocarbonyl-1-methylethyl acetate)
Formula: C6H9ClO3
Molecular Weight: 164.589
Synonyms: Lactoylchloride, 2-methyl-, acetate (7CI);1-Chloro-2-methyl-1-oxopropan-2-yl acetate;2-Acetoxy-2-methylpropionyl chloride;2-Acetoxyisobutyroyl chloride;2-Acetoxyisobutyryl chloride;2-Chloro-1,1-dimethyl-2-oxoethyl acetate;Acetic acid 1-chlorocarbonyl-1-methylethyl ester;Acetic acid 2-chloro-1,1-dimethyl-2-oxoethyl ester;α-Acetoxyisobutyryl chloride;1-Chlorocarbonyl-1-methylethyl acetate;
EINECS: 255-016-2
Density: 1.179 g/cm3
Boiling Point: 178.775 °C at 760 mmHg
Flash Point: 68.333 °C
Appearance: Clear colorless liquid
Hazard Symbols: CorrosiveC
Risk Codes: 14-34
Safety: 26-36/37/39-45
Transport Information: UN 3265 8/PG 2
PSA: 43.37000
LogP: 1.09350
Synthetic route
15805-98-8

O-acetyl-α-hydroxyisobutyric acid

40635-66-3

2-acetoxy-2-methylpropanoyl chloride

Conditions
ConditionsYield
With thionyl chloride
(i) AcCl, (ii) SOCl2; Multistep reaction;
With thionyl chloride for 2h; Heating; Yield given;
With oxalyl dichloride In toluene for 3h; Reflux; Inert atmosphere;
With oxalyl dichloride In dichloromethane at 20℃; for 0.5h;
594-61-6

2-methyllactic acid

108-24-7

acetic anhydride

40635-66-3

2-acetoxy-2-methylpropanoyl chloride

Conditions
ConditionsYield
(i) H2SO4, (ii) SOCl2; Multistep reaction;
594-61-6

2-methyllactic acid

75-36-5

acetyl chloride

40635-66-3

2-acetoxy-2-methylpropanoyl chloride

Conditions
ConditionsYield
(i), (ii) (COCl)2; Multistep reaction;
(i), (ii) SOCl2; Multistep reaction;
40635-66-3

2-acetoxy-2-methylpropanoyl chloride

150544-01-7

6-amino-5-fluoroindolin-2-one

945381-85-1

acetic acid 1-(5-fluoro-2-oxo-1,3-dihydro-1H-indol-6-ylcarbamoyl)-1-methyl-ethyl ester

Conditions
ConditionsYield
With piperidine In tetrahydrofuran at -40 - 20℃;99.5%
With piperidine In tetrahydrofuran at -40 - 20℃;99.5%
With piperidine In tetrahydrofuran at -45 - 20℃;
With pyridine In tetrahydrofuran at -45 - 20℃; Cooling with acetone-dry ice;
348-65-2

5-chloro-2,4-difluoroaniline

40635-66-3

2-acetoxy-2-methylpropanoyl chloride

1-(5-chloro-2,4-difluorophenylamino)-2-methyl-1-oxopropan-2-yl acetate

Conditions
ConditionsYield
With dmap; triethylamine In dichloromethane at 20℃;98%

3-[4-((1S,2S,3R,5S,7S)-5-amino-adamantan-2-ylcarbamoyl)-benzyl]-7-chloro-4-oxo-1-phenyl-1,4-dihydro-quinoline-2-carboxylic acid methyl ester

40635-66-3

2-acetoxy-2-methylpropanoyl chloride

3-{4-[(1S,2S,3R,5S,7S)-5-(2-acetoxy-2-methyl-propionylamino)-adamantan-2-ylcarbamoyl]-benzyl}-7-chloro-4-oxo-1-phenyl-1,4-dihydro-quinoline-2-carboxylic acid methyl ester

Conditions
ConditionsYield
With triethylamine; dmap In dichloromethane at 25℃; for 18h;96%
1227264-31-4

(3aR,4R,5S,7aS)-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol

40635-66-3

2-acetoxy-2-methylpropanoyl chloride

1227264-34-7

(3aS,4S,5R,7aS)-5-chloro-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl acetate

Conditions
ConditionsYield
In acetonitrile at 0 - 20℃; Inert atmosphere; stereoselective reaction;95%

C9H13IO4

40635-66-3

2-acetoxy-2-methylpropanoyl chloride

C11H14ClIO4

Conditions
ConditionsYield
In acetonitrile at 0 - 18℃; for 1h;95%
40635-66-3

2-acetoxy-2-methylpropanoyl chloride

165611-18-7

(3aS,4R,5R,7aS)-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol

C11H14ClIO4

Conditions
ConditionsYield
In acetonitrile at 0℃; for 1h;95%
1227264-28-9

methyl (3aS,6R,7R,7aR)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

40635-66-3

2-acetoxy-2-methylpropanoyl chloride

1227264-30-3

methyl (3aS,6S,7S,7aS)-7-(acetyloxy)-6-chloro-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

Conditions
ConditionsYield
In acetonitrile at 0 - 20℃; Inert atmosphere; stereoselective reaction;94%
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  • CAS No.40635-66-3	1-Chlorocarbonyl-1-methylethyl acetate

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    2-acetoxyisobutyryl chloride CAS No. 40635-66-3 Molecular formula C6H9ClO3 Structural formula / Content 98% Quantity (mo

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    40635-66-3 CAS NO.40635-66-3

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Specification

The 1-Chlorocarbonyl-1-methylethyl acetate, with the CAS registry number 40635-66-3, is also known as Acetic acid 1-chlorocarbonyl-1-methylethyl ester. It belongs to the product category of Pharmaceutical Intermediates. Its EINECS number is 255-016-2. This chemical's molecular formula is C6H9ClO3 and molecular weight is 164.59. What's more, its systematic name is 1-Chloro-2-methyl-1-oxo-2-propanyl acetate. This chemical should be sealed and stored in a cool and dry place. 

Physical properties of 1-Chlorocarbonyl-1-methylethyl acetate are: (1)ACD/LogP: 1.198; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.20; (4)ACD/LogD (pH 7.4): 1.20; (5)ACD/BCF (pH 5.5): 4.79; (6)ACD/BCF (pH 7.4): 4.79; (7)ACD/KOC (pH 5.5): 106.82; (8)ACD/KOC (pH 7.4): 106.82; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 32.993 cm3; (15)Molar Volume: 109.519 cm3; (16)Polarizability: 13.08×10-24cm3; (17)Surface Tension: 35.1 dyne/cm; (18)Density: 1.297 g/cm3; (19)Flash Point: 64.276 °C; (20)Enthalpy of Vaporization: 40.501 kJ/mol; (21)Boiling Point: 168.572 °C at 760 mmHg; (22)Vapour Pressure: 1.6 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical can react violently with water 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 should seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Cl)C(OC(=O)C)(C)C
(2)Std. InChI: InChI=1S/C6H9ClO3/c1-4(8)10-6(2,3)5(7)9/h1-3H3
(3)Std. InChIKey: RBTCRFLJLUNCLL-UHFFFAOYSA-N