| Identification | Back Directory | [Name]
METHYL 4-BROMO-2-BROMOMETHYL-BENZOATE | [CAS]
78471-43-9 | [Synonyms]
Methyl 2-bromomethyl-4-bromobenzoate
METHYL 4-BROMO-2-BROMOMETHYL-BENZOATE
1-(4-BROMO-2-(BROMOMETHYL)PHENYL)ETHANONE
Methyl4-bromo-2-(bromomethyl)benzoate,96%
4-BroMo-2-broMoMethyl-benzoic acid Methyl ester
Benzoic acid, 4-broMo-2-(broMoMethyl)-, Methyl ester | [Molecular Formula]
C9H8Br2O2 | [MDL Number]
MFCD04114319 | [MOL File]
78471-43-9.mol | [Molecular Weight]
307.97 |
| Chemical Properties | Back Directory | [Melting point ]
76-78℃ | [Boiling point ]
364.3±32.0 °C(Predicted) | [density ]
1.780±0.06 g/cm3(Predicted) | [storage temp. ]
Inert atmosphere,2-8°C | [form ]
powder to crystal | [color ]
White to Light yellow to Light orange | [Water Solubility ]
Slightly soluble in water. | [InChI]
InChI=1S/C9H8Br2O2/c1-13-9(12)8-3-2-7(11)4-6(8)5-10/h2-4H,5H2,1H3 | [InChIKey]
SGFACFBLUAWICV-UHFFFAOYSA-N | [SMILES]
C(OC)(=O)C1=CC=C(Br)C=C1CBr |
| Hazard Information | Back Directory | [Uses]
Methyl 4-bromo-2-(bromomethyl)benzoate is used as pharmaceutical intermediate. | [Synthesis]
General procedure for the synthesis of methyl 4-bromo-2-bromomethylbenzoate from methyl 4-bromo-2-methylbenzoate: a mixture of methyl 4-bromo-2-methylbenzoate (1 g, 4.4 mmol), N-bromosuccinimide (NBS, 0.80 g, 4.4 mmol), benzoyl peroxide (BPO, 56 mg, 0.23 mmol) and carbon tetrachloride (CCl4 , 20 mL) mixture was stirred and reacted at 85°C for 2 hours. Upon completion of the reaction, the mixture was filtered through a silica gel pad and the filtrate was subsequently concentrated to afford the target product methyl 4-bromo-2-bromomethylbenzoate (1.3 g, 97% yield). | [References]
[1] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 6, p. 1324 - 1328
[2] Patent: WO2018/68017, 2018, A1. Location in patent: Page/Page column 126
[3] Patent: WO2007/339, 2007, A1. Location in patent: Page/Page column 35-36
[4] Patent: US2010/222363, 2010, A1. Location in patent: Page/Page column 13
[5] Patent: WO2007/337, 2007, A1. Location in patent: Page/Page column 30 |
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