ChemicalBook--->CAS DataBase List--->57381-62-1

57381-62-1

57381-62-1 Structure

57381-62-1 Structure
IdentificationBack Directory
[Name]

Methyl 2-broMo-4-chlorobenzoate
[CAS]

57381-62-1
[Synonyms]

Methyl 2-broMo-4-chlorobenzoate
Methyl 2-bormo-4-chlorobenzoate
Benzoic acid, 2-broMo-4-chloro-, Methyl ester
[Molecular Formula]

C8H6BrClO2
[MDL Number]

MFCD10566822
[MOL File]

57381-62-1.mol
[Molecular Weight]

249.489
Chemical PropertiesBack Directory
[Boiling point ]

268.8±20.0 °C(Predicted)
[density ]

1.604±0.06 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,Room Temperature
[form ]

clear liquid
[color ]

Colorless to Light yellow
[InChI]

InChI=1S/C8H6BrClO2/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4H,1H3
[InChIKey]

BIFARHLBYAKSSN-UHFFFAOYSA-N
[SMILES]

C(OC)(=O)C1=CC=C(Cl)C=C1Br
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319
[Precautionary statements ]

P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
[HS Code ]

2916310090
Hazard InformationBack Directory
[Chemical Properties]

Pale yellow liquid
[Uses]

Methyl 2-broMo-4-chlorobenzoate is a carboxylic acid ester organic compound used in organic synthesis reactions.   
[Synthesis]

Methanol

67-56-1

2-Bromo-4-chlorobenzoic acid

936-08-3

Methyl 2-broMo-4-chlorobenzoate

57381-62-1

Step 1: Synthesis of methyl 2-bromo-4-chlorobenzoate. Thionyl chloride (29.2 mL, 400 mmol) was slowly added dropwise to a 500 mL two-necked round-bottomed flask containing 300 mL of anhydrous methanol at 0-5 °C (ice-water bath) for a controlled time of 10 min. After removing the ice water bath, 2-bromo-4-chlorobenzoic acid (25 g, 106 mmol) was added. The reaction mixture was heated to gentle reflux and maintained for 12 hours. The reaction progress was monitored by thin layer chromatography (TLC) and liquid chromatography-mass spectrometry (LCMS). After completion of the reaction, the reaction mixture was concentrated. The crude product was dissolved in 250 mL of dichloromethane (DCM) and washed sequentially with 50 mL of water, 50 mL of saturated aqueous sodium bicarbonate solution and 50 mL of brine. The organic phase was dried over anhydrous sodium sulfate and concentrated to afford methyl 2-bromo-4-chlorobenzoate (26 g, 99% yield), and the product was used directly in subsequent steps without further purification.

[References]

[1] Patent: US2008/153852, 2008, A1. Location in patent: Page/Page column 19
[2] Patent: CN104045626, 2017, B. Location in patent: Paragraph 0227
[3] Patent: WO2010/55005, 2010, A1. Location in patent: Page/Page column 71
[4] Journal of the American Chemical Society, 2016, vol. 138, # 18, p. 5813 - 5816
Spectrum DetailBack Directory
[Spectrum Detail]

Methyl 2-broMo-4-chlorobenzoate(57381-62-1)1HNMR
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