ChemicalBook--->CAS DataBase List--->23997-94-6

23997-94-6

23997-94-6 Structure

23997-94-6 Structure
IdentificationBack Directory
[Name]

5-BENZOXAZOLOL, 2-METHYL-
[CAS]

23997-94-6
[Synonyms]

5-BENZOXAZOLOL, 2-METHYL-
2-methylbenzo[d]oxazol-5-ol
2-methyl-1,3-benzoxazol-5-ol
5-Hydroxy-2-methylbenzoxazole
5-hydroxy-2-methylbenzo[d]oxazole
5-BENZOXAZOLOL, 2-METHYL- ISO 9001:2015 REACH
[Molecular Formula]

C8H7NO2
[MDL Number]

MFCD11111705
[MOL File]

23997-94-6.mol
[Molecular Weight]

149.15
Chemical PropertiesBack Directory
[Melting point ]

164-165 °C
[Boiling point ]

278.7±13.0 °C(Predicted)
[density ]

1.305±0.06 g/cm3(Predicted)
[storage temp. ]

Inert atmosphere,Room Temperature
[form ]

solid
[pka]

8.70±0.10(Predicted)
[Appearance]

Light yellow to yellow Solid
[InChI]

1S/C8H7NO2/c1-5-9-7-4-6(10)2-3-8(7)11-5/h2-4,10H,1H3
[InChIKey]

VWFUDKCJVNWDPI-UHFFFAOYSA-N
[SMILES]

Cc1nc2cc(O)ccc2o1
Safety DataBack Directory
[Hazard Codes ]

Xn
[Risk Statements ]

22
[WGK Germany ]

WGK 3
[HS Code ]

2934999090
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Acute Tox. 4 Oral
Hazard InformationBack Directory
[Application]

2-Methylbenzo[d]oxazol-5-ol is a useful research chemical.
[Synthesis]

1-(2,5-Dihydroxyphenyl)ethanone oxime

24558-42-7

5-BENZOXAZOLOL, 2-METHYL-

23997-94-6

The general procedure for the synthesis of 5-hydroxy-2-methylbenzoxazole from the compound (CAS: 24558-42-7) was as follows: compound 2 (20.0 g, 119.7 mmol) was dissolved in N,N-dimethylformamide (DMF, 300 mL) and the solution was cooled to 0 °C. Phosphorus oxychloride (POCl3, 20 g, 131.6 mmol) was slowly added dropwise while keeping the internal temperature below 10 °C. After the dropwise addition, the reaction mixture was continued to be stirred at 0°C for 1 hour. After completion of the reaction, water (1 L) was added to the reaction mixture and extracted with ethyl acetate (EA, 300 mL x 3). The organic phases were combined and concentrated. The concentrated residue was dissolved in methyl tert-butyl ether (MTBE, 800 mL) and washed with deionized water (200 mL × 3). The organic layer was dried with anhydrous sodium sulfate (Na2SO4), filtered and concentrated. Finally, the residue was washed with a solvent mixture of dichloromethane (DCM) and petroleum ether (PE) (4:1, 250 mL, v/v) to afford compound 3 (13.5 g, 75.6% yield).

[References]

[1] Patent: JP2015/214548, 2015, A. Location in patent: Paragraph 1369; 1371; 1372
[2] Patent: EP2090575, 2009, A1. Location in patent: Page/Page column 50
Spectrum DetailBack Directory
[Spectrum Detail]

5-BENZOXAZOLOL, 2-METHYL-(23997-94-6)1HNMR
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