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71176-54-0

71176-54-0 Structure

71176-54-0 Structure
IdentificationBack Directory
[Name]

5-AMINO-1,3-DIHYDROXYMETHYLBENZENE
[CAS]

71176-54-0
[Synonyms]

(5-Amino-1,3-phenylene)
3,5-Di(hydroxymethyl)aniline
5-amino-1,3-Benzenedimethanol
1,3-Benzenedimethanol,5-amino-
(5-Amino-1,3-phenylene)dimethanol
5-AMINO-1,3-DIHYDROXYMETHYLBENZENE
(3-AMino-5-hydroxyMethyl-phenyl)-Methanol
[EINECS(EC#)]

209-622-9
[Molecular Formula]

C8H11NO2
[MDL Number]

MFCD08690090
[MOL File]

71176-54-0.mol
[Molecular Weight]

153.18
Chemical PropertiesBack Directory
[Melting point ]

98 °C
[Boiling point ]

388.5±32.0 °C(Predicted)
[density ]

1.283±0.06 g/cm3(Predicted)
[storage temp. ]

Keep in dark place,Inert atmosphere,Room temperature
[pka]

14.16±0.10(Predicted)
[Appearance]

White to off-white Solid
Questions And AnswerBack Directory
[Uses]

(5-Amino-1,3-phenylene)dimethanol is a useful research chemical, a reagent in the synthesis of nucleic acid analogs consisting of a benzene-phosphate backbone.
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P261-P305+P351+P338
Spectrum DetailBack Directory
[Spectrum Detail]

5-AMINO-1,3-DIHYDROXYMETHYLBENZENE(71176-54-0)1HNMR
Hazard InformationBack Directory
[Synthesis]

5-NITRO-M-XYLENE-ALPHA,ALPHA'-DIOL

71176-55-1

5-AMINO-1,3-DIHYDROXYMETHYLBENZENE

71176-54-0

5-Nitro-m-xylene-α,α′-diol (1.07 g, 5.84 mmol) was used as the starting material, which was dissolved in methanol (50 mL) and Pd/C (10%, 311 mg, 0.29 mmol) was added as a catalyst. The hydrogenation reaction was carried out at 5 psi hydrogen pressure for 2 h at room temperature after hydrogen was introduced to displace the air in the reaction system. Upon completion of the reaction, the catalyst was removed by diatomaceous earth filtration and the filtrate was concentrated by rotary evaporation to afford 5-amino-m-xylene-α,α′-diol (26) as a white solid (900 mg, 100% yield).1H NMR (400 MHz, MeOD): δ 6.71 (s, 1H), 6.66 (s, 2H), 4.51 (s, 4H); 13C NMR (400 MHz, MeOD): δ 148.9, 143.8, 116.7, 114.3, 65.5. Compound 26 was dissolved in anhydrous acetonitrile (30 mL), and ethyl bromoacetate (443 μL, 4.67 mmol) and potassium carbonate (807 mg, 5.84 mmol) were added sequentially. The reaction mixture was refluxed at 86 °C in an oil bath for 17 hours. At the end of the reaction, it was cooled to room temperature, diluted with dichloromethane, filtered through diatomaceous earth and the solid was washed with dichloromethane. A white precipitate precipitated from the filtrate and was collected by filtration to afford 5-amino-1,3-dihydroxymethylbenzene (27) as a white solid (414 mg, 39% yield).1H NMR (400 MHz, MeOD): δ 6.67 (s, 1H), 6.53 (s, 2H), 4.51 (s, 4H), 3.94 (s, 2H), 3.73 (s, 3H ); 13C NMR (400 MHz, MeOD): δ 174.0, 149.7, 143.9, 116.2, 111.6, 65.6, 52.6, 46.5; MS (m/z): measured value 248.0 (M + Na)+.

[References]

[1] Patent: WO2010/91150, 2010, A1. Location in patent: Page/Page column 119-120
[2] Chemische Berichte, 1985, vol. 118, # 3, p. 1204 - 1229
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