1-Chlorocarbonyl-1-methylethyl acetate supplier

Name
1-Chlorocarbonyl-1-methylethyl acetate
EINECS 255-016-2
CAS No. 40635-66-3
Article Data11
CAS DataBase
Density 1.179 g/cm³
Solubility
Melting Point
Formula C₆H₉ClO₃
Boiling Point 178.775 °C at 760 mmHg
Molecular Weight 164.589
Flash Point 68.333 °C
Transport Information UN 3265 8/PG 2
Appearance Clear colorless liquid
Safety 26-36/37/39-45
Risk Codes 14-34
Molecular Structure
Hazard Symbols C
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;
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

Conditions	Yield
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

Conditions	Yield
(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

Conditions	Yield
(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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

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

: C9H13IO4

: 40635-66-3
2-acetoxy-2-methylpropanoyl chloride

: C11H14ClIO4

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
In acetonitrile at 0 - 20℃; Inert atmosphere; stereoselective reaction;	94%

: 1354041-35-2
2-(1-(2-fluorobenzyl)-5-(isoxazol-3-yl)-1H-pyrazol-3-yl)pyrimidine-4,5-diamine hydrochloride

: 40635-66-3
2-acetoxy-2-methylpropanoyl chloride

: 1354044-41-9
1-((4-amino-2-(1-(2-fluorobenzyl)-5-(isoxazol-3-yl)-1H-pyrazol-3-yl)pyrimidin-5-yl)amino)-2-methyl-1-oxopropan-2-yl acetate

Conditions

Conditions	Yield
With pyridine In dichloromethane	94%

: 4506-66-5
1,2,4,5-benzenetetraamine tetrahydrochloride

: 40635-66-3
2-acetoxy-2-methylpropanoyl chloride

: 1,2,4,5-tetrakis(2-acetoxy-2-methylpropanamido)benzene

Conditions

Conditions	Yield
With triethylamine In 1,2-dichloro-ethane for 1h; Heating;	93.5%

: 14080-51-4
2-aminothiophene-3-carboxamide

: 40635-66-3
2-acetoxy-2-methylpropanoyl chloride

: [2-[(3-carbamoyl-2-thienyl)amino]-1,1-dimethyl-2-oxoethyl] acetate

Conditions

Conditions	Yield
With pyridine In dichloromethane at 0 - 20℃; for 2h;	93%
With pyridine In dichloromethane at 0 - 20℃;

: 1093207-50-1
tert-butyl 6-(2-cyano-3-nitrophenoxy)hexylcarbamate

: 40635-66-3
2-acetoxy-2-methylpropanoyl chloride

: 1093207-49-8
1-(6-(2-cyano-3-nitrophenoxy)hexylamino)-2-methyl-1-oxopropan-2-yl acetate

Conditions

Conditions	Yield
With pyridine; hydrogenchloride In 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran; ethyl acetate	90%

: C13H17N3O3*ClH

: 40635-66-3
2-acetoxy-2-methylpropanoyl chloride

: 1093207-49-8
1-(6-(2-cyano-3-nitrophenoxy)hexylamino)-2-methyl-1-oxopropan-2-yl acetate

Conditions

Conditions	Yield
With pyridine In dichloromethane for 6h; Reflux; Inert atmosphere;	90%

: 40635-66-3
2-acetoxy-2-methylpropanoyl chloride

: 24806-95-9
3-nitro-1-(β-D-ribofuranosyl)-1,2,4-triazole

: 3-nitro-1-[2-O-acetyl-3-bromo-3-deoxy-5-O-(2,5,5-trimethyl-1,3-dioxolan-4-on-2-yl)-β-D-xylofuranosyl]-1,2,4-triazole

Conditions

Conditions	Yield
Stage #1: 2-acetoxy-2-methylpropanoyl chloride With sodium bromide In acetonitrile at 20℃; for 0.5h; Stage #2: 3-nitro-1-(β-D-ribofuranosyl)-1,2,4-triazole In acetonitrile at 70℃; for 3h;	89%

: 40635-66-3
2-acetoxy-2-methylpropanoyl chloride

: 446065-11-8
cyclohexyltrifluoro-λ4-borane potassium salt

: 1-cyclohexyl-2-methyl-1-oxopropan-2-yl acetate

Conditions

Conditions	Yield
With potassium fluoride; (1,2-dimethoxyethane)dichloronickel(II); Ir(dF(CF3)ppy)2(bpy)PF6; 4,4'-di-tert-butyl-2,2'-bipyridine In 1,2-dimethoxyethane at 24℃; for 24h; Inert atmosphere; Sealed tube; Irradiation;	85%

: 1172068-36-8
5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-ylamine

: 40635-66-3
2-acetoxy-2-methylpropanoyl chloride

: 1196509-43-9
N-(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-hydroxy-2-methylpropanamide

Conditions

Conditions	Yield
Stage #1: 5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-ylamine; 2-acetoxy-2-methylpropanoyl chloride With triethylamine In dichloromethane at 20℃; Cooling; Stage #2: With water; lithium hydroxide In tetrahydrofuran at 20℃; for 18h;	84%

: 40635-66-3
2-acetoxy-2-methylpropanoyl chloride

: 261631-95-2
(-)-(1S)-1-{(4S,5S)-5-[(1S)-1-hydroxy-2-propenyl]-2,2-dimethyl-1,3-dioxolan-4-yl}-2-propen-1-ol

: 1582805-94-4
(1R,2R,3S,4S)-1-chloro-2-acetoxy-3,4-(isopropylidenedioxy)-cyclohex-5-ene

Conditions

Conditions	Yield
Stage #1: (-)-(1S)-1-{(4S,5S)-5-[(1S)-1-hydroxy-2-propenyl]-2,2-dimethyl-1,3-dioxolan-4-yl}-2-propen-1-ol With tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride In dichloromethane for 18h; Inert atmosphere; Reflux; Stage #2: 2-acetoxy-2-methylpropanoyl chloride In dichloromethane at 0 - 20℃; for 1h; Inert atmosphere;	84%

: 40635-66-3
2-acetoxy-2-methylpropanoyl chloride

: 5,6-dihydro-5-azacytidine hydrochloride

: 5'-O-(2,5,5-trimethyl-1,3-dioxolan-4-on-2-yl)-3'-O-acetyl-3'-deoxy-5,6-dihydro-2,2'-anhydro-1-β-D-arabinofuranosyl-5-azacytosine hydrochloride

Conditions

Conditions	Yield
In acetonitrile at 40 - 50℃; for 18h;	83%

: 951766-53-3
(3R,4S)-1-tert-butoxycarbonyl-3,4-dihydroxypiperidine

: 40635-66-3
2-acetoxy-2-methylpropanoyl chloride

: 951766-69-1
(3R,4R)-1-tert-butoxycarbonyl-3-acetoxy-4-chloropiperidine

Conditions

Conditions	Yield
In dichloromethane at 20℃; for 1h;	83%

: 1005206-09-6
2-[[4-(methylthio)phenyl]amino]isonicotinohydrazide

: 40635-66-3
2-acetoxy-2-methylpropanoyl chloride

: 1005206-12-1
1,1-dimethyl-2-[2-[2-[[4-(methylthio)phenyl]amino]isonicotinoyl]hydrazino]-2-oxoethyl acetate

Conditions

Conditions	Yield
In ISOPROPYLAMIDE at 20℃; Cooling with ice;	83%

: 40635-66-3
2-acetoxy-2-methylpropanoyl chloride

: 210907-84-9
3-aminophenylboronic acid pinacolate

: 1416775-75-1
1,1-dimethyl-2-oxo-2-{[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]amino}ethyl acetate

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl acetamide at 0 - 20℃; for 1h;	83%

: 57260-73-8
N-BOC-1,2-diaminoethane

: 40635-66-3
2-acetoxy-2-methylpropanoyl chloride

: 1-((2-((tert-butoxycarbonyl)amino)ethyl)amino)-2-methyl-1-oxopropan-2-yl acetate

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 0 - 20℃; for 2h;	77%

: N-[1-{[3-(aminomethyl)phenyl]methyl}-4-(methoxy)-1H-indazole-3-yl]-5-chloro-2-thiophene sulfonamide hydrochloride

: 40635-66-3
2-acetoxy-2-methylpropanoyl chloride

: 1240518-23-3
2-{[(3-{[3-{[(5-chloro-2-thienyl)sulfonyl]amino}-4-(methyloxy)-1H-indazol-1-yl]methyl}phenyl)methyl]amino}-1,1-dimethyl-2-oxoethyl acetate

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 20℃; for 2h; Cooling with ice; Inert atmosphere;	76.3%

: 3-[4-((1S,2S,3R,5S,7S)-5-amino-adamantan-2-ylcarbamoyl)-benzyl]-4-oxo-1-phenyl-1,4-dihydro-[1,8]naphthyridine-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}-4-oxo-1-phenyl-1,4-dihydro-[1,8]naphthyridine-2-carboxylic acid methyl ester

Conditions

Conditions	Yield
With triethylamine; dmap In dichloromethane at 25℃; for 18h;	76%

: 40635-66-3
2-acetoxy-2-methylpropanoyl chloride

: 15410-44-3
(2R,3R)-1,4-dibromobutane-2,3-diol

: (2S,3R)-3-acetoxy-1,4-dibromo-2-chlorobutane

Conditions

Conditions	Yield
In dichloromethane at 20℃; for 5h;	75%

: 612-34-0
N-anthraniloyl-anthranilic acid

: 40635-66-3
2-acetoxy-2-methylpropanoyl chloride

: C20H20N2O6

Conditions

Conditions	Yield
With pyridine In dichloromethane at 0 - 20℃; for 10h;	75%

: 40635-66-3
2-acetoxy-2-methylpropanoyl chloride

: 36791-04-5
ribavirin

: 1-[2-O-acetyl-3-bromo-3-deoxy-5-O-(2,5,5-trimethyl-1,3-dioxolan-4-on-2-yl)-β-D-xylofuranosyl]-1,2,4-triazole-3-carboxamide

Conditions

Conditions	Yield
Stage #1: 2-acetoxy-2-methylpropanoyl chloride With sodium bromide In acetonitrile at 20℃; for 0.5h; Stage #2: ribavirin In acetonitrile at 70℃; for 3h;	74.8%

: 1240518-04-0
N-[1-{[3-(aminomethyl)phenyl]methyl}-4-methyloxy-1H-indazol-3-yl]-5-chloro-2-thiophenesulfonamide hydrochloride

: 40635-66-3
2-acetoxy-2-methylpropanoyl chloride

: 1240518-23-3
2-{[(3-{[3-{[(5-chloro-2-thienyl)sulfonyl]amino}-4-(methyloxy)-1H-indazol-1-yl]methyl}phenyl)methyl]amino}-1,1-dimethyl-2-oxoethyl acetate

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 20℃; for 1.33333h; Inert atmosphere;	73%

: (2R,3S)-3-azido-4-(4-benzyloxyphenyl)-1,2-butanediol

: 40635-66-3
2-acetoxy-2-methylpropanoyl chloride

: (1S,2R)-2-[1-azido-2-(4-benzyloxyphenyl)ethyl]oxirane

Conditions

Conditions	Yield
Stage #1: (2R,3S)-3-azido-4-(4-benzyloxyphenyl)-1,2-butanediol; 2-acetoxy-2-methylpropanoyl chloride In chloroform at 0 - 20℃; for 20h; Cooling; Inert atmosphere; Stage #2: With sodium methylate In tetrahydrofuran at 20℃; for 2h; Cooling; Inert atmosphere;	71%

: 4-[2-amino-3,3,3-trifluoropropyl]-5-(4-chlorophenyl)-2-{[1-(3-chloropyridin-2-yl)-1H-1,2,4-triazol-3-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

: 40635-66-3
2-acetoxy-2-methylpropanoyl chloride

: 1-({3-[3-(4-chlorophenyl)-1-{[1-(3-chloropyridin-2-yl)-1H-1,2,4-triazol-3-yl]methyl}-5-oxo-4,5-dihydro-4H-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl}amino)-2-methyl-1-oxopropan-2-yl acetate

Conditions

Conditions	Yield
With dmap; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 1h;	70%

: 1361330-35-9
N-[1-{[3-(aminomethyl)phenyl]methyl}-4-(methyloxy)-1H-indazol-3-yl]-3-fluoro-4-methylbenzenesulfonamide

: 40635-66-3
2-acetoxy-2-methylpropanoyl chloride

: 1361330-53-1
2-{[(3-{[3-{[(3-fluoro-4-methylphenyl)sulfonyl]amino}-4-(methyloxy)-1H-indazol-1-yl]methyl}phenyl)methyl]amino}-1,1-dimethyl-2-oxoethyl acetate

Conditions

Conditions	Yield
With triethylamine In dichloromethane for 2h; Inert atmosphere;	66%

1-Chlorocarbonyl-1-methylethyl acetate 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 C₆H₉ClO₃and 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

Product Name

1-Chlorocarbonyl-1-methylethyl acetate

Synthetic route

1-Chlorocarbonyl-1-methylethyl acetate Specification

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