Product Name

  • Name

    tert-Butyl chloroacetate

  • EINECS 203-506-1
  • CAS No. 107-59-5
  • Article Data22
  • CAS DataBase
  • Density 1.053 g/cm3
  • Solubility <0.1 g/L (20℃)
  • Melting Point
  • Formula C6H11ClO2
  • Boiling Point 157.5 °C at 760 mmHg
  • Molecular Weight 150.605
  • Flash Point 41.4 °C
  • Transport Information UN 2920 8/PG 2
  • Appearance clear colorless to yellow liquid
  • Safety 26-36/37/39-45-61-60-16-7/9
  • Risk Codes 20/21/22-34-50/53-36/37/38-10
  • Molecular Structure Molecular Structure of 107-59-5 (tert-Butyl chloroacetate)
  • Hazard Symbols HarmfulXn,DangerousN
  • Synonyms Aceticacid, chloro-, 1,1-dimethylethyl ester (9CI);Acetic acid, chloro-, tert-butylester (6CI,7CI,8CI);1,1-Dimethylethyl chloroacetate;Chloroacetic acid1,1-dimethylethyl ester;Chloroacetic acid tert-butyl ester;NSC 87891;
  • PSA 26.30000
  • LogP 1.56690

Synthetic route

chloroacetic acid
79-11-8

chloroacetic acid

tert-butyl alcohol
75-65-0

tert-butyl alcohol

tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

Conditions
ConditionsYield
With dmap; bis-2-propyl carbonate; scandium tris(trifluoromethanesulfonate) In dichloromethane at -8 - 20℃; for 2h;95%
With cerium(IV) trifluoromethanesulfonate In tetrachloromethane at 25℃; for 8h; Esterification;90%
With Fe3O4/AlFe/Te nanocomposite In neat (no solvent) for 1h; Reflux;
chloroacetyl chloride
79-04-9

chloroacetyl chloride

tert-butyl alcohol
75-65-0

tert-butyl alcohol

tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

Conditions
ConditionsYield
With triethylamine In dichloromethane at 5 - 10℃; for 2h;92.4%
With aluminum oxide In benzene for 15h; Ambient temperature;75%
With 2,3-Dimethylaniline52%
chloroacetic acid
79-11-8

chloroacetic acid

isobutene
115-11-7

isobutene

tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

Conditions
ConditionsYield
With sulfuric acid
acetic acid tert-butyl ester
540-88-5

acetic acid tert-butyl ester

chloroacetic acid
79-11-8

chloroacetic acid

tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

Conditions
ConditionsYield
With boron trifluoride diethyl etherate at 20℃; for 4h;
2-hydroxycarbazole
86-79-3

2-hydroxycarbazole

tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

tert-butyl 2-(9H-carbazol-2-yloxy)acetate
210410-32-5

tert-butyl 2-(9H-carbazol-2-yloxy)acetate

Conditions
ConditionsYield
With potassium carbonate In acetone at 60 - 70℃; for 16h;100%
Stage #1: 2-hydroxycarbazole With potassium carbonate In acetone at 20℃; for 0.5h;
Stage #2: tert-Butyl chloroacetate In acetone at 60 - 70℃; for 12h;		99%
4-Fluorothiophenol
371-42-6

4-Fluorothiophenol

tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

2-(4-fluoro-benzenesulfanyl)-acetic acid tert-butyl ester
212770-40-6

2-(4-fluoro-benzenesulfanyl)-acetic acid tert-butyl ester

Conditions
ConditionsYield
With dmap; potassium carbonate In DMF (N,N-dimethyl-formamide) at 20℃;100%
tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

2-methoxy-3-methyl-5-nitropyridine
89694-10-0

2-methoxy-3-methyl-5-nitropyridine

tert-butyl 2-(6-methoxy-5-methyl-3-nitropyridin-2-yl)acetate
1188407-19-3

tert-butyl 2-(6-methoxy-5-methyl-3-nitropyridin-2-yl)acetate

Conditions
ConditionsYield
With potassium tert-butylate In tetrahydrofuran at -20 - 20℃; for 1h;100%
With potassium tert-butylate In tetrahydrofuran at -20 - -10℃;72%
With potassium tert-butylate In tetrahydrofuran Inert atmosphere;72%
With potassium tert-butylate In tetrahydrofuran at -18 - 25℃; Large scale reaction;
tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

N-Benzylethanolamine
104-63-2

N-Benzylethanolamine

tert-butyl 2-(benzyl-(2-hydroxyethyl)amino)-acetate
168263-75-0

tert-butyl 2-(benzyl-(2-hydroxyethyl)amino)-acetate

Conditions
ConditionsYield
With potassium carbonate; sodium iodide In acetonitrile Inert atmosphere; Reflux;100%
tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

dibenzyl 4-(3-(tert-butoxy)-3-oxopropyl)-1,4,7,10-tetraazacyclododecane-1,7-dicarboxylate

dibenzyl 4-(3-(tert-butoxy)-3-oxopropyl)-1,4,7,10-tetraazacyclododecane-1,7-dicarboxylate

dibenzyl 4-(2-(tert-butoxy)-2-oxoethyl)-10-(3-(tert-butoxy)-3-oxopropyl)-1,4,7,10-tetraazacyclo-dodecane-1,7-dicarboxylate

dibenzyl 4-(2-(tert-butoxy)-2-oxoethyl)-10-(3-(tert-butoxy)-3-oxopropyl)-1,4,7,10-tetraazacyclo-dodecane-1,7-dicarboxylate

Conditions
ConditionsYield
With potassium carbonate In acetonitrile at 60℃; for 48h;100%
7-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline
22246-17-9

7-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline

tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

tert-butyl 2-(7′-methoxy-3′,4′-dihydro-1H-quinolin-2′-one-1′-yl)acetate

tert-butyl 2-(7′-methoxy-3′,4′-dihydro-1H-quinolin-2′-one-1′-yl)acetate

Conditions
ConditionsYield
Stage #1: 7-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline With sodium hydride In N,N-dimethyl-formamide; mineral oil at 20℃; for 0.25h; Inert atmosphere;
Stage #2: tert-Butyl chloroacetate In N,N-dimethyl-formamide; mineral oil for 1.5h; Inert atmosphere;		100%
triisopropyl phosphite
116-17-6

triisopropyl phosphite

tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

tert-butyl 2-(diisopropoxyphosphoryl)acetate
103717-28-8

tert-butyl 2-(diisopropoxyphosphoryl)acetate

Conditions
ConditionsYield
In dichloromethane for 3h; Heating;100%
1-methyl-1H-imidazole
616-47-7

1-methyl-1H-imidazole

tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

2-chloro-1-(1-methyl-1H-imidazol-2-yl)ethan-1-one
860772-72-1

2-chloro-1-(1-methyl-1H-imidazol-2-yl)ethan-1-one

Conditions
ConditionsYield
Stage #1: 1-methyl-1H-imidazole With n-butyllithium In tetrahydrofuran; hexane at -78 - 20℃;
Stage #2: tert-Butyl chloroacetate In tetrahydrofuran; hexane at -78℃; for 2.5h;		99%
Stage #1: 1-methyl-1H-imidazole With n-butyllithium In tetrahydrofuran; hexane at -78 - 20℃; for 0.666667h; Inert atmosphere;
Stage #2: tert-Butyl chloroacetate In tetrahydrofuran; hexane at -78℃; for 2.5h; Inert atmosphere;		80%
Stage #1: 1-methyl-1H-imidazole With n-butyllithium In tetrahydrofuran; hexane at -78 - 20℃; for 0.666667h; Inert atmosphere;
Stage #2: tert-Butyl chloroacetate In tetrahydrofuran; hexane at -78℃; for 3.16h; Inert atmosphere;		63%
tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

2-(3-tert-butoxycarbonylmethyloxy-phenyl)-5-(3-tert-butoxycarbonylmethyloxy-phenyl)-1-dehydroabietyl-benzimidazole
727400-72-8

2-(3-tert-butoxycarbonylmethyloxy-phenyl)-5-(3-tert-butoxycarbonylmethyloxy-phenyl)-1-dehydroabietyl-benzimidazole

Conditions
ConditionsYield
Stage #1: With potassium carbonate In DMF (N,N-dimethyl-formamide) at 20℃; for 1h;
Stage #2: tert-Butyl chloroacetate at 20℃; for 52h;		99%
tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

salicylaldehyde
90-02-8

salicylaldehyde

2-formylphenoxyacetic acid tert-butyl ester
286437-63-6

2-formylphenoxyacetic acid tert-butyl ester

Conditions
ConditionsYield
With potassium carbonate In N-methyl-acetamide; n-heptane98.5%
tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

3(R)-benzyloxycarbonylamino-7-trifluoromethyl-2,3-dihydro-1,5(5H)-benzothiazepine-4-one
98413-36-6

3(R)-benzyloxycarbonylamino-7-trifluoromethyl-2,3-dihydro-1,5(5H)-benzothiazepine-4-one

tert-butyl (R)-3-benzyloxycarbonylamino-4-oxo-7-trifluoromethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine-5-acetate

tert-butyl (R)-3-benzyloxycarbonylamino-4-oxo-7-trifluoromethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine-5-acetate

Conditions
ConditionsYield
With potassium carbonate; potassium iodide In N,N-dimethyl-formamide Ambient temperature;98%
tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

triphenylphosphine
603-35-0

triphenylphosphine

(tert-Butoxycarbonylmethylene)triphenylphosphorane
86302-43-4

(tert-Butoxycarbonylmethylene)triphenylphosphorane

Conditions
ConditionsYield
In benzene for 48h; Heating;98%
Stage #1: tert-Butyl chloroacetate; triphenylphosphine In toluene at 80℃; for 48h;
Stage #2: With sodium hydroxide In water at 0℃; for 0.25h;		82%
In acetonitrile for 7h; Reflux;66%
With sodium hydroxide 1.) benzene, reflux, 48 h, 2.) water, 5 deg C, 6 min; Yield given. Multistep reaction;
tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

(2S,3'S)-2-(2'-oxo-2',3',4',5'-tetrahydro-1H-benzo[b]azepin-3'-ylamino)-4-phenylbutyric acid ethyl ester
367909-45-3

(2S,3'S)-2-(2'-oxo-2',3',4',5'-tetrahydro-1H-benzo[b]azepin-3'-ylamino)-4-phenylbutyric acid ethyl ester

(2S,3'S)-2-(1-tert-butoxycarbonylmethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-4-phenylbutyric acid ethyl ester
109010-61-9

(2S,3'S)-2-(1-tert-butoxycarbonylmethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-4-phenylbutyric acid ethyl ester

Conditions
ConditionsYield
Stage #1: (2S,3'S)-2-(2'-oxo-2',3',4',5'-tetrahydro-1H-benzo[b]azepin-3'-ylamino)-4-phenylbutyric acid ethyl ester With potassium hydroxide; tetrabutylammomium bromide In tetrahydrofuran at 0℃; for 0.5h;
Stage #2: tert-Butyl chloroacetate In tetrahydrofuran at 20℃; for 5h;		98%
tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

6-(hexyloxy)-2H-spiro[1-benzofuran-3,4'-piperidine] hydrochloride
1355087-72-7

6-(hexyloxy)-2H-spiro[1-benzofuran-3,4'-piperidine] hydrochloride

tert-butyl 2-(6-(hexyloxy)-2H-spiro[1-benzofuran-3,4'-piperidin]-1'-yl)acetate
1355087-75-0

tert-butyl 2-(6-(hexyloxy)-2H-spiro[1-benzofuran-3,4'-piperidin]-1'-yl)acetate

Conditions
ConditionsYield
With potassium carbonate In acetonitrile at 55℃;98%
tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

4-[bis(ethoxyphenyl)amino]phenol
1421611-75-7

4-[bis(ethoxyphenyl)amino]phenol

C28H33NO5
1421611-81-5

C28H33NO5

Conditions
ConditionsYield
With caesium carbonate In 1,2-dimethoxyethane at 70℃; for 2h;98%
potassium (3-acetylphenyl)trifluoroborate

potassium (3-acetylphenyl)trifluoroborate

tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

tert-butyl 2-(3-acetylphenyl)acetate
1429507-77-6

tert-butyl 2-(3-acetylphenyl)acetate

Conditions
ConditionsYield
With chloro(2-dicyclohexylphosphino-2’,4’,6’-triisopropyl-1,1‘-biphenyl)[2-(2’-amino-1,1‘-biphenyl’)]palladium(II); caesium carbonate In tetrahydrofuran; water at 100℃; for 18h; Suzuki-Miyaura Coupling; Inert atmosphere; Sealed tube;98%
tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

3-nitro-2-dibenzofurancarboxaldehyde
1246204-39-6

3-nitro-2-dibenzofurancarboxaldehyde

tert-butyl 3-hydroxy-3-(3-nitrodibenzofuran-2-yl)propanoate

tert-butyl 3-hydroxy-3-(3-nitrodibenzofuran-2-yl)propanoate

Conditions
ConditionsYield
Stage #1: tert-Butyl chloroacetate With zinc In diethyl ether at 0 - 20℃; for 1h; Inert atmosphere;
Stage #2: 3-nitro-2-dibenzofurancarboxaldehyde In tetrahydrofuran; diethyl ether at 0℃; for 1h; Reformatsky Reaction; Inert atmosphere;		98%
tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

C21H26N2O2

C21H26N2O2

C23H28N2O4

C23H28N2O4

Conditions
ConditionsYield
Stage #1: C21H26N2O2 With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0 - 20℃; for 0.333333h;
Stage #2: tert-Butyl chloroacetate In N,N-dimethyl-formamide; mineral oil at 20℃; for 0.5h;		98%
tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

2-monochlorophenol
95-57-8

2-monochlorophenol

tert-butyl 2-(2-chlorophenoxy)acetate
36304-23-1

tert-butyl 2-(2-chlorophenoxy)acetate

Conditions
ConditionsYield
Stage #1: 2-monochlorophenol With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 0.166667h;
Stage #2: tert-Butyl chloroacetate In N,N-dimethyl-formamide at 80℃; for 2h;		97%
Stage #1: 2-monochlorophenol With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 0.166667h;
Stage #2: tert-Butyl chloroacetate In N,N-dimethyl-formamide at 80℃; for 1h;
With potassium carbonate In acetone Heating;
tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

potassium ethyl xanthogenate
140-89-6

potassium ethyl xanthogenate

O-ethyl S-(tert-butoxycarbonyl)methyl dithiocarbonate
27240-57-9

O-ethyl S-(tert-butoxycarbonyl)methyl dithiocarbonate

Conditions
ConditionsYield
In acetone for 18h;97%
In acetone97%
In acetone
In acetone at 20℃; for 18h;
tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

benzaldehyde
100-52-7

benzaldehyde

tert-butyl 3-phenyloxirane-2-carboxylate
27593-40-4

tert-butyl 3-phenyloxirane-2-carboxylate

Conditions
ConditionsYield
With potassium fluoride on basic alumina at 20℃; Darzens condensation;97%
tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

3-(2-Chlorophenyl)-6-ethoxycarbonyl-5,7-dimethyl-2,4-(1H,3H)-quinazolinedione
81087-59-4

3-(2-Chlorophenyl)-6-ethoxycarbonyl-5,7-dimethyl-2,4-(1H,3H)-quinazolinedione

1-tert-Butoxycarbonylmethyl-3-(2-chloro-phenyl)-5,7-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-quinazoline-6-carboxylic acid ethyl ester
81087-77-6

1-tert-Butoxycarbonylmethyl-3-(2-chloro-phenyl)-5,7-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-quinazoline-6-carboxylic acid ethyl ester

Conditions
ConditionsYield
With sodium hydride In N,N-dimethyl-formamide at 80℃; for 1h;96%
tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

3(S)-benzyloxycarbonylamino-2,3,4,5-tetrahydro-1,5-benzoxazepine-4-one
99197-92-9

3(S)-benzyloxycarbonylamino-2,3,4,5-tetrahydro-1,5-benzoxazepine-4-one

tert-butyl (S)-3-benzyloxycarbonylamino-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepine-5-acetate
99197-93-0

tert-butyl (S)-3-benzyloxycarbonylamino-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepine-5-acetate

Conditions
ConditionsYield
With potassium carbonate; potassium iodide In N,N-dimethyl-formamide Ambient temperature;96%
tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

1,5,8,12-tetraazabicyclo[10.2.2]hexadecane-13,14-dione
158498-42-1

1,5,8,12-tetraazabicyclo[10.2.2]hexadecane-13,14-dione

5,8-Bis(tert-butoxycarbonylmethyl)-1,5,8,12-tetraazabicyclo[10.2.2]hexadecane-13,14-dione
260410-38-6

5,8-Bis(tert-butoxycarbonylmethyl)-1,5,8,12-tetraazabicyclo[10.2.2]hexadecane-13,14-dione

Conditions
ConditionsYield
With sodium carbonate In N,N-dimethyl-formamide at 100℃; Alkylation;96%
tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

para-nitrophenyl bromide
586-78-7

para-nitrophenyl bromide

tert-butyl 2-(5-bromo-2-nitrophenyl)ethanoate
878672-60-7

tert-butyl 2-(5-bromo-2-nitrophenyl)ethanoate

Conditions
ConditionsYield
With potassium tert-butylate In N,N-dimethyl-formamide at 20℃; for 2h; Inert atmosphere;96%
With potassium tert-butylate In N,N-dimethyl-formamide at -20℃; for 0.666667h;88%
With potassium tert-butylate In N,N-dimethyl-formamide at 20℃; for 2h; Inert atmosphere;81%
With potassium tert-butylate In tetrahydrofuran; N,N-dimethyl-formamide at 0℃; for 3h;72%
With potassium tert-butylate In N,N-dimethyl-formamide at 0℃; for 3h;55%
tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
53-86-1

[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid

acemetacin tert-butyl ester
75302-98-6

acemetacin tert-butyl ester

Conditions
ConditionsYield
With N-benzyl-N,N,N-triethylammonium chloride; sodium carbonate In toluene at 75℃; for 45h; Large scale;95.7%
tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

2-nitronaphthalene
581-89-5

2-nitronaphthalene

(2-Nitro-naphthalen-1-yl)-acetic acid tert-butyl ester
120542-07-6

(2-Nitro-naphthalen-1-yl)-acetic acid tert-butyl ester

Conditions
ConditionsYield
With potassium tert-butylate In N,N-dimethyl-formamide at -5℃; for 0.05h;95%
Bis-(2-methoxyethyl)amine
111-95-5

Bis-(2-methoxyethyl)amine

tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

N,N'-bis(2-methoxyethyl)-glycine-tert-butyl ester
215101-76-1

N,N'-bis(2-methoxyethyl)-glycine-tert-butyl ester

Conditions
ConditionsYield
for 72h;95%
at 20℃; for 72h; Neat (no solvent);95%
4-nitro-phenol
100-02-7

4-nitro-phenol

tert-Butyl chloroacetate
107-59-5

tert-Butyl chloroacetate

(4-nitrophenoxy)acetic acid tert-butyl ester
20768-14-3

(4-nitrophenoxy)acetic acid tert-butyl ester

Conditions
ConditionsYield
Stage #1: 4-nitro-phenol With potassium carbonate In acetone at 20℃; for 0.5h;
Stage #2: tert-Butyl chloroacetate In acetone at 60 - 70℃; for 16h; Further stages.;		95%

tert-Butyl chloroacetate Specification

The IUPAC name of this product is tert-butyl 2-chloroacetate . With the CAS registry number 107-59-5, it is also named as Chloroacetic acid tert-butyl ester ; Acetic acid, 2-chloro-, 1,1-dimethylethyl ester ; Acetic acid, chloro-, 1,1-dimethylethyl ester ; Acetic acid, chloro-, tert-butyl ester (8CI) .

The tert-Butyl chloroacetate is clear colorless to yellow liquid. The product's categories are API intermediates, C6 to C7, carbonyl compounds and esters. It is used for the condensation of glycidyl esters. It also can be used as the intermediate of medicine, pesticide and dye.

This product is flammable and harmful by inhalation, in contact with skin and if swallowed. It can cause burns. And it is also irritating to eyes, respiratory system and skin. In addition, it is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) This material and its container must be disposed of as hazardous waste. 

The tert-Butyl chloroacetate can be obtained by the following method. Adding the tert-butyl alcohol to the mixture of chloroacetyl chloride and N, N-dimethyl aniline , the temperature is kept below 30 °C. The reaction product is dumped into the water, then vacuum distillation after washing and drying. Collecting 48-49 °C (1.46kPa) fractions to obtain tert-butyl chloroacetate . The yield is 63% .

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.64 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 1.64 ; (4)ACD/LogD (pH 7.4): 1.64 ; (5)ACD/BCF (pH 5.5): 10.32 ; (6)ACD/BCF (pH 7.4): 10.32 ; (7)ACD/KOC (pH 5.5): 185.06 ; (8)ACD/KOC (pH 7.4): 185.06 ; (9)#H bond acceptors: 2 ; (10)#H bond donors: 0 ; (11)#Freely Rotating Bonds: 3 ; (12)Index of Refraction: 1.425 ; (13)Molar Refractivity: 36.43 cm3 ; (14)Molar Volume: 142.4 cm3 ; (15)Polarizability: 14.44×10-24 cm3 ; (16)Surface Tension: 28.4 dyne/cm ; (17)Enthalpy of Vaporization: 39.41 kJ/mol ; (18)Vapour Pressure: 2.75 mmHg at 25°C ; (19)Rotatable Bond Count: 3 ; (20)Exact Mass: 150.044757 ; (21)MonoIsotopic Mass: 150.044757 ; (22)Topological Polar Surface Area: 26.3 ; (23)Heavy Atom Count: 9. People can use the following data to convert to the molecule structure. SMILES: ClCC(=O)OC(C)(C)C; InChI: InChI=1/C6H11ClO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3.

The following is the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LC50 inhalation 4738mg/m3/4H (4738mg/m3) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

BEHAVIORAL: TREMOR

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 International Journal of Toxicology. Vol. 19, Pg. 333, 2000.
rat LD50 oral 380mg/kg (380mg/kg) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 International Journal of Toxicology. Vol. 19, Pg. 333, 2000.
rat LD50 skin 1414mg/kg (1414mg/kg) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"		 International Journal of Toxicology. Vol. 19, Pg. 333, 2000.

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