ChemicalBook--->CAS DataBase List--->52805-46-6

52805-46-6

52805-46-6 Structure

52805-46-6 Structure
IdentificationMore
[Name]

3-Hydroxy-4-methoxybenzonitrile
[CAS]

52805-46-6
[Synonyms]

3-HYDROXY-4-METHOXYBENZONITRILE
CBI-BB ZERO/005397
ISOVANILLONITRILE
3-HYDROXY-4-METHOXYBENZONITRILE (ISOVANILLONITRILE)
3-Hydroxy-4-methoxybenzonitril
[Molecular Formula]

C8H7NO2
[MDL Number]

MFCD02258854
[Molecular Weight]

149.15
[MOL File]

52805-46-6.mol
Chemical PropertiesBack Directory
[Melting point ]

124 °C
[Boiling point ]

300.8±27.0 °C(Predicted)
[density ]

1.24±0.1 g/cm3(Predicted)
[storage temp. ]

Inert atmosphere,Room Temperature
[pka]

8.59±0.10(Predicted)
[Appearance]

White to off-white Solid
[CAS DataBase Reference]

52805-46-6(CAS DataBase Reference)
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
[REACH Registrations]

Inactive
[HS Code ]

29269090
Spectrum DetailBack Directory
[Spectrum Detail]

3-Hydroxy-4-methoxybenzonitrile(52805-46-6)1HNMR
Hazard InformationBack Directory
[Synthesis]

Isovanillin

621-59-0

3-Hydroxy-4-methoxybenzonitrile

52805-46-6

The general procedure for synthesizing 3-hydroxy-4-methoxybenzonitrile from isovanillin was as follows: 14.2 g of isovanillin was dissolved in 75 mL of formic acid, 15 g of sodium formate was added, and stirred at 85 °C. Subsequently, 9 g of hydroxylamine hydrochloride was added in batches, and the reaction mixture was kept at 85 °C and continued to be stirred for 4 hours. Upon completion of the reaction, the mixture was poured into a nearly saturated sodium chloride solution and a precipitate was precipitated. The precipitate was separated by filtration, washed sequentially with water and petroleum ether, and dried to give the product. The yield was 14.2 g. The yield was 93% of the theoretical value. The product was analyzed by HPLC-MS (Method D) with a retention time (Rt) of 1.18 min.

[References]

[1] Patent: WO2011/92128, 2011, A1. Location in patent: Page/Page column 37
[2] Patent: US2012/28939, 2012, A1. Location in patent: Page/Page column 18
[3] Patent: CN105330586, 2016, A. Location in patent: Paragraph 0055; 0056
[4] Patent: CN105461602, 2016, A. Location in patent: Paragraph 0049; 0050
[5] Molecules, 2017, vol. 22, # 10,
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