| Identification | More | [Name]
4-(BROMOMETHYL)-BENZOIC ACID, 1,1-DIMETHYLETHYL ESTER | [CAS]
108052-76-2 | [Synonyms]
4-(BROMOMETHYL)-BENZOIC ACID, 1,1-DIMETHYLETHYL ESTER
4-BROMO METHYL BENZOIC ACID MONO TERT-BUTYL ESTER
TERT-BUTYL P-(BROMOMETHYL) BENZOATE
4-Bromomethyl-benzoic acid tert-butyl ester
t-butyl-4-bromomethylbenzoate
1,1-DIMETHYLETHYL 4-(BROMOMETHYL)BENZOATE | [EINECS(EC#)]
691-573-1 | [Molecular Formula]
C12H15BrO2 | [MDL Number]
MFCD04973450 | [Molecular Weight]
271.15 | [MOL File]
108052-76-2.mol |
| Chemical Properties | Back Directory | [Melting point ]
53-55 °C | [Boiling point ]
320.9±25.0 °C(Predicted) | [density ]
1.313±0.06 g/cm3(Predicted) | [storage temp. ]
Inert atmosphere,2-8°C | [solubility ]
DMF: 30 mg/ml; DMSO: 30 mg/ml; Ethanol: 30 mg/ml; Ethanol:PBS (pH 7.2)(1:3): .25 mg/ml | [form ]
A crystalline solid | [InChI]
InChI=1S/C12H15BrO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7H,8H2,1-3H3 | [InChIKey]
GSIBTIUXYYFCPU-UHFFFAOYSA-N | [SMILES]
C(OC(C)(C)C)(=O)C1=CC=C(CBr)C=C1 | [CAS DataBase Reference]
108052-76-2(CAS DataBase Reference) |
| Hazard Information | Back Directory | [Description]
tert-butyl p-(bromomethyl) Benzoate is a synthetic intermediate useful for pharmaceutical synthesis.WARNING This product is not for human or veterinary use. | [Synthesis]
To a solution of substituted toluene in carbon tetrachloride were added N-bromosuccinimide (1.1 equiv) and 2,2'-azobis(isobutyronitrile) (0.15 equiv). The mixture was refluxed, then filtered and concentrated. The residue was purified by silica gel column chromatography to give tert-Butyl 4-(bromomethyl)benzoate.
| [References]
[1] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 10, p. 3156 - 3172
[2] Angewandte Chemie - International Edition, 2007, vol. 46, # 46, p. 8869 - 8871
[3] Journal of Medicinal Chemistry, 1989, vol. 32, # 3, p. 709 - 715
[4] Patent: CN108329259, 2018, A. Location in patent: Paragraph 0047; 0052
[5] European Journal of Medicinal Chemistry, 2018, vol. 152, p. 175 - 194 |
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