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Benzyl bromoacetate

Benzyl bromoacetate structure

CAS No:
5437-45-6
Formula:
C9H9BrO2
Chemical Name:
Benzyl bromoacetate
Synonyms:
Acetic acid,2-bromo-,phenylmethyl ester;Acetic acid,bromo-,benzyl ester;Acetic acid,bromo-,phenylmethyl ester;Benzyl bromoacetate;Merbac 35;Benzyl 2-bromoacetate;Bromoacetic acid benzyl ester;Phenylmethyl bromoacetate;NSC 16114;NSC 23980;2-Bromoacetic acid benzyl ester
Categories:
Pharmaceutical Intermediates > Anticonvulsants

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Description

Colorless to light yellow liqui

Benzyl bromoacetate Basic Attributes

Molecular Weight：

229.07

Exact Mass：

229.07

BRN：

973658

EC Number：

226-611-4

UNII：

64U2RK18D3

NSC Number：

23980|16114

DSSTox ID：

DTXSID4040343

HScode：

29159080

Characteristics

PSA：

26.3

XLogP3：

2.8

Appearance：

Clear colorless to light yellow Liquid

Density：

1.5±0.1 g/cm3

Melting Point：

199-201 °C @ Solvent: Water

Boiling Point：

143 °C @ Press: 10 Torr

Flash Point：

>230 °F

Refractive Index：

1.556

Water Solubility：

Not miscible or difficult to mix in water.

Storage Conditions：

Store below +30°C.

Safety Information

Transport codes：

2810

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-37/39

RTECS Number：

AF5957215

Marks：

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 50 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Benzyl bromoacetate Use and Manufacturing

General procedure: A mixture of the silica gel-adsorbed acid 2 (0.033 g), 2-bromoacetic acid (3a) (0.137 g, 0.988 mmol), and phenylmethanol (4a) (0.108 g, 1.000 mmol) under argon was stirred at 80 °C for 24 h. After the reaction mixture was cooled to room temperature, the addition of diethyl ether (5 mL × 5) and decantation resulted in complete separation of the organic layer and the silica gel-adsorbed acid 2. After the solvent was removed under reduced pressure, the product was purified by column chromatography on silica gel with hexane/EtOAc (v/v = 10/1) to give benzyl 2-bromoacetate (5aa) (0.189 g, 83percent). The silica gel-adsorbed acid 2 was dried under vacuum at room temperature, and recovered as a white powder (0.033 g, 99percent).[First Step]:Bromoacetic acid (20.8 g, 150 mmol), benzyl alcohol (16.2 g, 150 mmol), p-toluenesulfonic acid (258 mg, 1.5 mmol) and benzene (300 mL) were added to a two-necked flask equipped with a Dean-Stark trap, and were subjected to dehydration condensation at 120°C for 24 hours, and then the solvent was distilled off under reduced pressure with an evaporator.[First Step]General procedure: A mixture of the silica gel-adsorbed acid 2 (0.033 g), 2-bromoacetic acid (3a) (0.137 g, 0.988 mmol), and phenylmethanol (4a) (0.108 g, 1.000 mmol) under argon was stirred at 80 °C for 24 h. After the reaction mixture was cooled to room temperature, the addition of diethyl ether (5 mL × 5) and decantation resulted in complete separation of the organic layer and the silica gel-adsorbed acid 2. After the solvent was removed under reduced pressure, the product was purified by column chromatography on silica gel with hexane/EtOAc (v/v = 10/1) to give benzyl 2-bromoacetate (5aa) (0.189 g, 83percent). The silica gel-adsorbed acid 2 was dried under vacuum at room temperature, and recovered as a white powder (0.033 g, 99percent).

Computed Properties

Molecular Weight:229.07
XLogP3:2.8
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:4
Exact Mass:227.97859
Monoisotopic Mass:227.97859
Topological Polar Surface Area:26.3
Heavy Atom Count:12
Complexity:142
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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