| Identification | Back Directory | [Name]
METHYL-2-BROMO-4-BROMOMETHYLBENZOATE | [CAS]
128577-48-0 | [Synonyms]
Methyl 2-bromo-4-(bromomethyl)
METHYL-2-BROMO-4-BROMOMETHYLBENZOATE
Benzoic acid, 2-bromo-4-(bromomethyl)-, methyl ester | [EINECS(EC#)]
1312995-182-4 | [Molecular Formula]
C9H8Br2O2 | [MDL Number]
MFCD03840738 | [MOL File]
128577-48-0.mol | [Molecular Weight]
307.97 |
| Chemical Properties | Back Directory | [Melting point ]
53 - 56°C | [Boiling point ]
340.3±32.0 °C(Predicted) | [density ]
1.780±0.06 g/cm3(Predicted) | [storage temp. ]
under inert gas (nitrogen or Argon) at 2-8°C | [solubility ]
Chloroform (Slightly), Ethyl Acetate (Soluble) | [form ]
Solid | [color ]
White to Off-White | [Stability:]
Hygroscopic, Moisture Sensitive | [InChI]
InChI=1S/C9H8Br2O2/c1-13-9(12)7-3-2-6(5-10)4-8(7)11/h2-4H,5H2,1H3 | [InChIKey]
ZTDXOVAPGGNGSD-UHFFFAOYSA-N | [SMILES]
C(OC)(=O)C1=CC=C(CBr)C=C1Br |
| Hazard Information | Back Directory | [Synthesis]
General procedure for the synthesis of methyl 2-bromo-4-bromomethylbenzoate from methyl 2-bromo-4-methylbenzoate: the reaction mixture was placed in a controlled microwave synthesizer of the model Biotage Initiator + SP Wave (power range 0-200 W, frequency 2.45 GHz, 60 W capped at steady state) and heated to 120 °C at 1 bar pressure for for several minutes. Upon completion of the reaction, the target product was isolated and purified by column chromatography using ethyl acetate-hexane gradient elution. | [References]
[1] Synlett, 2014, vol. 25, # 17, p. 2485 - 2487
[2] Patent: WO2016/89062, 2016, A2. Location in patent: Page/Page column 38; 39
[3] Patent: US2005/70584, 2005, A1. Location in patent: Page/Page column 24
[4] Patent: WO2008/124575, 2008, A1. Location in patent: Page/Page column 144
[5] Patent: WO2017/156165, 2017, A1. Location in patent: Paragraph 00504; 00505 |
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