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Ethyl 2-bromobenzoate

Ethyl 2-bromobenzoate structure

CAS No:
6091-64-1
Formula:
C9H9BrO2
Chemical Name:
Ethyl 2-bromobenzoate
Synonyms:
Benzoic acid,2-bromo-,ethyl ester;Benzoic acid,o-bromo-,ethyl ester;Ethyl o-bromobenzoate;Ethyl 2-bromobenzoate;o-(Ethoxycarbonyl)phenyl bromide;o-Bromobenzoic acid ethyl ester;2-Bromobenzoic acid ethyl ester;NSC 10122
Categories:
Chemical Reagents > Organic Reagents

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Description

clear yellow liquid

Ethyl 2-bromobenzoate Basic Attributes

Molecular Weight：

229.07

Exact Mass：

229.07

BRN：

2207360

EC Number：

228-034-3

NSC Number：

10122

DSSTox ID：

DTXSID80209751

HScode：

29163990

Characteristics

PSA：

26.3

XLogP3：

3.4

Appearance：

Clear yellow Liquid

Density：

1.4±0.1 g/cm3

Boiling Point：

254.5 °C

Flash Point：

>230 °F

Refractive Index：

1.542

Storage Conditions：

Store below +30°C.

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

37/39-26

Marks：

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, P501

Hazard Statements：

H302+H312+H332

GHS Classification：

|Warning|H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Ethyl 2-bromobenzoate Use and Manufacturing

2-bromo-benzoic acid (5g, 24.87mmol) was dissolved inethanol (100 mL) in. Sulfuric acid was added thereto (5mL) and stirred under reflux for 24 hours. After termination of the reaction, the reaction was cooledto room temperature. The reaction was concentrated under reduced pressure to remove the solvent, then washed with water and extracted ethyl acetate. The organic layer was driedover anhydrous magnesium sulfate, filtered and concentrated. The resultingresidue was purified by column chromatography to produce the title compound(4.9g, 86percent).2-Bromobenzoic acid (2.0 g, 10 mmol) was dissolved in EtOH (80 mL), H2-bromobenzoic acid (2.0 g, 10 mmol) was dissolved in ethanol (80 mL), and sulfuric acid (3 mL) was added and refluxed for 12 hr. The mixture was poured into water and extracted with ethyl acetate.The organic layer was washed successively with sodium hydrogencarbonate, brine, and water, and then dried with sodium sulfate. The pure white product (1.8 g) was obtained by column chromatography, using n-hexane: ethyl acetate = 30:1. Lifting liquid, The yield was 80percent.Sulfonimidate 1 (0.859 g, 3.00 mmol) and 2-bromobenzoic acid (0.601 g, 3.00 mmol) were refluxed in THF (25 mL) for 5 d. TLC analysis (hexane–EtOAc, 6:1) showed that most of 1 had been converted into the sulfonamide 2. The mixture was concentrated by rotary evaporation and pentane (5 mL) was added. The pentane solution was removed by pipet and treated with NaH to precipitate any unreacted acid and residual 2. This solution was pipet filtered, concentrated in vacuo and purified by Kugelrohr distillation; yield: 0.32 g (47percent). IR and

Computed Properties

Molecular Weight:229.07
XLogP3:3.4
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:227.97859
Monoisotopic Mass:227.97859
Topological Polar Surface Area:26.3
Heavy Atom Count:12
Complexity:159
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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