ChemicalBook--->CAS DataBase List--->154825-97-5

154825-97-5

154825-97-5 Structure

154825-97-5 Structure
IdentificationBack Directory
[Name]

METHYL 2-(4-BROMOPHENYL)-2,2-DIMETHYLACETATE
[CAS]

154825-97-5
[Synonyms]

P-Bromo-a,a-DimethylPhenylacetic
2-(4-BROMOPHENYL)-2,2-DIMETHYLACETATE
P-BROMO-ALPHA,ALPHA-DIMETHYL PHENYLACETIC
methyl 2-(4-bromophenyl)-2-methylpropanoate
2-(4-bromophenyl)-2-methyl-propionicacidmethyle
P-Bromo-a,a-DimethylPhenylaceticAcidMethylEster
α,α-diMethyl-(4-broMophenyl)acetic acid Methyl ester
2-methyl-2-(p-bromophenyl)propionic acid methyl ester
Benzeneacetic acid,4-broMo-a,a-diMethyl-, Methyl ester
Benzeneacetic acid, 4-bromo-α,α-dimethyl-, methyl ester
p-Bromo-alpha,alpha-Dimethylphenylacetic acid methyl ester
[EINECS(EC#)]

1308068-626-2
[Molecular Formula]

C11H13BrO2
[MDL Number]

MFCD02683357
[MOL File]

154825-97-5.mol
[Molecular Weight]

257.124
Chemical PropertiesBack Directory
[Appearance]

Colourless Oil
[Boiling point ]

290℃
[density ]

1.337
[vapor pressure ]

0.001Pa at 40℃
[Fp ]

129℃
[storage temp. ]

Refrigerator
[solubility ]

Acetonitrile (Slightly), Chloroform (Slightly)
[form ]

Oil
[color ]

Clear Colorless to Pale Yellow
[Water Solubility ]

43mg/L at 20℃
[InChI]

InChI=1S/C11H13BrO2/c1-11(2,10(13)14-3)8-4-6-9(12)7-5-8/h4-7H,1-3H3
[InChIKey]

JTYDXPPFLQSEAQ-UHFFFAOYSA-N
[SMILES]

C1(C=CC(Br)=CC=1)C(C)(C)C(=O)OC
[LogP]

3.73 at 22℃
[CAS DataBase Reference]

154825-97-5
Hazard InformationBack Directory
[Chemical Properties]

Colourless Oil
[Uses]

Methyl 2-(4-Bromophenyl)-2,2-dimethylacetate (cas# 154825-97-5) is a compound useful in organic synthesis.
[Synthesis]

Methyl 4-bromophenylacetate

41841-16-1

Iodomethane

74-88-4

METHYL 2-(4-BROMOPHENYL)-2,2-DIMETHYLACETATE

154825-97-5

Sodium hydride (60% oil dispersion, 192 mg, 4.80 mmol) was added to dry DMF (11 mL) at 0 °C to form a suspension. Subsequently, methyl 2-(4-bromophenyl)acetate (0.35 mL, 2.2 mmol) was slowly added to this suspension. After the reaction mixture was stirred continuously for 15 min at 0 °C, iodomethane (6.5 μL, 0.10 mmol) was added dropwise. After addition, stirring was continued at 0 °C for 5 min, and then raised to room temperature and stirred for 12 hours. After completion of the reaction, the reaction was quenched with 1N HCl aqueous solution (1 mL) and extracted with ethyl acetate (3 × 2 mL). The organic layers were combined, washed sequentially with water (3 × 2 mL) and saturated saline (2 mL), dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure. Finally, the residue was purified by silica gel column chromatography (eluent: 0% to 5% ethyl acetate/hexane gradient elution) to afford the target product methyl 2-(4-bromophenyl)-2-methylpropionate (550 mg, 98% yield); mass spectrometry (electrospray positive ionization mode) C10H11BrO2 Calculated value: 242/244, measured value: 243/245 [M+H]+.

[References]

[1] Patent: WO2014/31928, 2014, A2. Location in patent: Paragraph 0398
[2] Patent: WO2010/86820, 2010, A1. Location in patent: Page/Page column 41-42
[3] Patent: US2010/197591, 2010, A1. Location in patent: Page/Page column 24
[4] Patent: US2008/21024, 2008, A1. Location in patent: Page/Page column 80
[5] Journal of Heterocyclic Chemistry, 2011, vol. 48, # 5, p. 998 - 1005
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H412
[Precautionary statements ]

P501-P273-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
[REACH Registrations]

Active
Spectrum DetailBack Directory
[Spectrum Detail]

METHYL 2-(4-BROMOPHENYL)-2,2-DIMETHYLACETATE(154825-97-5)1HNMR
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