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478375-40-5

478375-40-5 Structure

478375-40-5 Structure
IdentificationBack Directory
[Name]

3-BROMO-5-METHYL-BENZOIC ACID METHYL ESTER
[CAS]

478375-40-5
[Synonyms]

Methyl 3-broMo-5-Methylbenzoate
3-bromo-5-methylbenzoate methyl
3-BROMO-5-METHYL-BENZOIC ACID METHYL ESTER
Benzoic acid, 3-bromo-5-methyl-, methyl ester
[Molecular Formula]

C9H9BrO2
[MDL Number]

MFCD11007827
[MOL File]

478375-40-5.mol
[Molecular Weight]

229.07
Chemical PropertiesBack Directory
[Boiling point ]

271.8±20.0℃ (760 Torr)
[density ]

1.433±0.06 g/cm3 (20 ºC 760 Torr)
[Fp ]

118.2±21.8℃
[storage temp. ]

Sealed in dry,Room Temperature
[form ]

solid
[color ]

Yellow
[InChI]

InChI=1S/C9H9BrO2/c1-6-3-7(9(11)12-2)5-8(10)4-6/h3-5H,1-2H3
[InChIKey]

OAOZBFUAVJUPED-UHFFFAOYSA-N
[SMILES]

C(OC)(=O)C1=CC(C)=CC(Br)=C1
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]

off-white powder
[Synthesis]

Methanol

67-56-1

3-bromo-5-methylbenzoic acid

58530-13-5

3-BROMO-5-METHYL-BENZOIC ACID METHYL ESTER

478375-40-5

Methanol (1.104 g, 0.035 mol) was slowly added to a solution of 3-bromo-5-methylbenzoic acid (5 g, 0.023 mol) in dichlorosulfoxide (30 mL) at 0 °C. The reaction mixture was warmed to 80 °C and stirred for 2 hours. Upon completion of the reaction, the mixture was cooled to 18 °C and concentrated by rotary evaporation to remove the solvent. The residue was washed with water (20 mL) and subsequently extracted with ethyl acetate (100 mL). The organic phase was dried over anhydrous sodium sulfate, filtered and concentrated to afford methyl 3-bromo-5-methylbenzoate (5.3 g, 93.8% yield).LC-MS (mass spectrometry) analysis showed the molecular ion peak of the target product to be 229 [M + 1].

[References]

[1] Patent: US2015/197493, 2015, A1. Location in patent: Paragraph 0871; 0872; 0873; 0874
[2] Journal of Medicinal Chemistry, 2018, vol. 61, # 16, p. 7358 - 7373
[3] Patent: US2015/225355, 2015, A1. Location in patent: Paragraph 0868; 0869
Spectrum DetailBack Directory
[Spectrum Detail]

3-BROMO-5-METHYL-BENZOIC ACID METHYL ESTER(478375-40-5)1HNMR
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