CAS No.107-59-5,tert-Butyl chloroacetate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	107-59-5
Name:	tert-Butyl chloroacetate
Article Data:	22

Formula:	C₆H₁₁ClO₂
Molecular Weight:	150.605
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;
EINECS:	203-506-1
Density:	1.053 g/cm³
Boiling Point:	157.5 °C at 760 mmHg
Flash Point:	41.4 °C
Solubility:	<0.1 g/L (20℃)
Appearance:	clear colorless to yellow liquid
Hazard Symbols:	Xn,N
Risk Codes:	20/21/22-34-50/53-36/37/38-10
Safety:	26-36/37/39-45-61-60-16-7/9
Transport Information:	UN 2920 8/PG 2
PSA:	26.30000
LogP:	1.56690

Synthetic route

: 79-11-8
chloroacetic acid

: 75-65-0
tert-butyl alcohol

: 107-59-5
tert-Butyl chloroacetate

Conditions

Conditions	Yield
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;

: 79-04-9
chloroacetyl chloride

: 75-65-0
tert-butyl alcohol

: 107-59-5
tert-Butyl chloroacetate

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 5 - 10℃; for 2h;	92.4%
With aluminum oxide In benzene for 15h; Ambient temperature;	75%
With 2,3-Dimethylaniline	52%

: 79-11-8
chloroacetic acid

: 115-11-7
isobutene

: 107-59-5
tert-Butyl chloroacetate

Conditions

Conditions	Yield
With sulfuric acid

: 540-88-5
acetic acid tert-butyl ester

: 79-11-8
chloroacetic acid

: 107-59-5
tert-Butyl chloroacetate

Conditions

Conditions	Yield
With boron trifluoride diethyl etherate at 20℃; for 4h;

: 86-79-3
2-hydroxycarbazole

: 107-59-5
tert-Butyl chloroacetate

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

Conditions

Conditions	Yield
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%

: 371-42-6
4-Fluorothiophenol

: 107-59-5
tert-Butyl chloroacetate

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

Conditions

Conditions	Yield
With dmap; potassium carbonate In DMF (N,N-dimethyl-formamide) at 20℃;	100%

: 107-59-5
tert-Butyl chloroacetate

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

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

Conditions

Conditions	Yield
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;

: 107-59-5
tert-Butyl chloroacetate

: 104-63-2
N-Benzylethanolamine

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

Conditions

Conditions	Yield
With potassium carbonate; sodium iodide In acetonitrile Inert atmosphere; Reflux;	100%

: 107-59-5
tert-Butyl chloroacetate

: 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

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile at 60℃; for 48h;	100%

: 22246-17-9
7-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline

: 107-59-5
tert-Butyl chloroacetate

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

Conditions

Conditions	Yield
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%

Raw Materials

79-11-8

75-65-0

79-04-9

115-11-7

540-88-5

Downstream Products

588-32-9

Total:96 Page 1 of 3 1 2 3 Next>>

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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.