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79670-17-0

79670-17-0 Structure

79670-17-0 Structure
IdentificationBack Directory
[Name]

5-BROMO-2-BROMOMETHYL-BENZOIC ACID METHYL ESTER
[CAS]

79670-17-0
[Synonyms]

methy 5-bromo-2-bromomethylbenzoate
Methyl 2-broMoMethyl-5-broMobenzoate
Methyl 5-bromo-2-(bromomethyl)benzoate
5-BROMO-2-BROMOMETHYL-BENZOIC ACID METHYL ESTER
Benzoic acid, 5-bromo-2-(bromomethyl)-, methyl ester
tert-butyl 3-allyl-3-hydroxyazetidine-97-carboxylate
[Molecular Formula]

C9H8Br2O2
[MDL Number]

MFCD11505949
[MOL File]

79670-17-0.mol
[Molecular Weight]

307.97
Chemical PropertiesBack Directory
[Boiling point ]

349.7±32.0 °C(Predicted)
[density ]

1.780±0.06 g/cm3(Predicted)
[storage temp. ]

under inert gas (nitrogen or Argon) at 2–8 °C
[form ]

liquid
[color ]

Yellow
[InChI]

InChI=1S/C9H8Br2O2/c1-13-9(12)8-4-7(11)3-2-6(8)5-10/h2-4H,5H2,1H3
[InChIKey]

UVIJBFVFEGZZLQ-UHFFFAOYSA-N
[SMILES]

C(OC)(=O)C1=CC(Br)=CC=C1CBr
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H332-H335
[Precautionary statements ]

P280-P305+P351+P338-P310
[HS Code ]

2916310090
Spectrum DetailBack Directory
[Spectrum Detail]

5-BROMO-2-BROMOMETHYL-BENZOIC ACID METHYL ESTER(79670-17-0)1HNMR
Hazard InformationBack Directory
[Synthesis]

methyl 5-bromo-2-methyl-benzoate

79669-50-4

5-BROMO-2-BROMOMETHYL-BENZOIC ACID METHYL ESTER

79670-17-0

Methyl 5-bromo-2-methylbenzoate (1 g, 4.4 mmol) was added to N-bromosuccinimide (0.80 g, 4.4 mmol) and benzoyl peroxide (56 mg, 0.23 mmol) in carbon tetrachloride (20 mL). The reaction mixture was stirred at 85°C for 2 hours. Upon completion of the reaction, the mixture was filtered through a silica gel pad and subsequently concentrated under vacuum to afford the target product methyl 5-bromo-2-bromomethylbenzoate (1.3 g, 97% yield). The structure of the product was confirmed by ESI-MS, m/z: 306.0 [M + H]+.

[References]

[1] Patent: WO2018/68017, 2018, A1. Location in patent: Page/Page column 144
[2] Organic and Biomolecular Chemistry, 2017, vol. 15, # 48, p. 10172 - 10183
[3] Patent: WO2014/76104, 2014, A1. Location in patent: Page/Page column 63
[4] Patent: CN107474006, 2017, A. Location in patent: Paragraph 0050; 0051; 0053; 0056-0057; 0059; 0062-0063; 0065
[5] Patent: WO2008/23161, 2008, A1. Location in patent: Page/Page column 116-117
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