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Chloromethyl isobutyrate

Chloromethyl isobutyrate structure

CAS No:
61644-18-6
Formula:
C5H9ClO2
Chemical Name:
Chloromethyl isobutyrate
Synonyms:
Chloromethyl isobutyrate;(Isobutyryloxy)methyl chloride;Chloromethyl 2-methylpropanoate;Chloromethyl 2-methylpropionate;Propanoicacid, 2-methyl-, chloromethyl ester
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Chloromethyl isobutyrate Basic Attributes

Molecular Weight：

136.58

Exact Mass：

136.02900

EC Number：

-0

DSSTox ID：

DTXSID20433674

HScode：

2915900090

Characteristics

PSA：

26.3

XLogP3：

1.8

Density：

1.081 g/cm3

Boiling Point：

138°C at 760 mmHg

Flash Point：

33.736ºC

Safety Information

Packing level：

Ⅲ

Transport codes：

3265

hazard class code：

Precautionary statement(s)：

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P305+P351+P338, P310, P370+P378, P403+P235, P501

Hazard Statements：

H226

GHS Classification：

|Danger|H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]|P201, P202, P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P281, P301+P312, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P308+P313, P310, P312, P321, P330, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 4 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Chloromethyl isobutyrate Use and Manufacturing

Step A To isobutyric acid (0.600 mL, 6.47 mmol) in DCM (6 mL) was added sodium bicarbonate (2092 mg, 24.91 mmol), tetrabutyl ammonium hydrogen sulfate (220 mg, 0.65 mmol) and water (6 mL). Step (A):An appropriate Lewis acid such as zinc chloride (catalytic amount- 0.50 g) was fused in a dried 2-neck round bottomed flask under inert atmosphere, /so-butyryl chloride [276] (46.72 mmol, 1 eq) and paraformaldehyde (47.0 mmol, 10 eq) are added to the prepared Lewis Acid at RT. The reaction mixture was heated to 60° C overnight. The reaction was monitored by TLC. The reaction was stopped by addition of DCM and washed with saturated NaHC0

Computed Properties

Molecular Weight:136.58
XLogP3:1.8
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:136.0291072
Monoisotopic Mass:136.0291072
Topological Polar Surface Area:26.3
Heavy Atom Count:8
Complexity:80.5
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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