ChemicalBook--->CAS DataBase List--->26021-57-8

26021-57-8

26021-57-8 Structure

26021-57-8 Structure
IdentificationBack Directory
[Name]

3,4-dihydro-2H-1,4-benzoxazin-6-ol
[CAS]

26021-57-8
[Synonyms]

2H-1,4-Benzoxazin-6-ol, 3,4-dihydro-
3,4-Dihydro-2H-benzo[1,4]oxazin-6-ol
3,4-Dihyd2H-benzo[b][1,4]oxazin-6-ol
3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZIN-6-OL
[EINECS(EC#)]

247-415-5
[Molecular Formula]

C8H9NO2
[MDL Number]

MFCD00600394
[MOL File]

26021-57-8.mol
[Molecular Weight]

151.16
Chemical PropertiesBack Directory
[Boiling point ]

334.7±42.0 °C(Predicted)
[density ]

1.241±0.06 g/cm3(Predicted)
[vapor pressure ]

0.002Pa@20°C
[storage temp. ]

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

Chloroform (Slightly, Heated, Sonicated), DMSO (Sparingly), Methanol (Slightly)
[form ]

Solid
[pka]

10.85±0.20(Predicted)
[color ]

Black
[Water Solubility ]

19g/L@20°C
[Stability:]

Hygroscopic
[Cosmetics Ingredients Functions]

HAIR DYEING
[InChI]

InChI=1S/C8H9NO2/c10-6-1-2-8-7(5-6)9-3-4-11-8/h1-2,5,9-10H,3-4H2
[InChIKey]

HWWIVWKTKZAORO-UHFFFAOYSA-N
[SMILES]

O1C2=CC=C(O)C=C2NCC1
[LogP]

0.219 at 23℃
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P261-P305+P351+P338
[REACH Registrations]

Active
[HS Code ]

2934999090
Spectrum DetailBack Directory
[Spectrum Detail]

3,4-dihydro-2H-1,4-benzoxazin-6-ol(26021-57-8)1HNMR
Hazard InformationBack Directory
[Flammability and Explosibility]

Notclassified(100%)
[Synthesis]

6-HYDROXY-2H-1,4-BENZOXAZIN-3(4H)-ONE

53412-38-7

3,4-dihydro-2H-1,4-benzoxazin-6-ol

26021-57-8

General procedure for the synthesis of 3,4-dihydro-2H-benzo[b][1,4]oxazin-6-ol from 6-hydroxy-2H-benzo[b][1,4]oxazin-3(4H)-one: 6-Hydroxy-2H-benzo[b][1,4]oxazin-3(4H)-one (0.39 g, 2.35 mmol) was dissolved in tetrahydrofuran (THF) and at 0 °C 1 M borane-THF solution (7.05 mL, 7.05 mmol) was slowly added dropwise for a controlled time of 5 min. After the dropwise addition, the reaction mixture was gradually warmed to room temperature and stirred overnight. Upon completion of the reaction, the excess borane was quenched by careful addition of methanol. Subsequently, the solvent was removed by distillation under reduced pressure and the crude product was extracted with ethyl acetate (EtOAc) to afford pure 3,4-dihydro-2H-benzo[b][1,4]oxazin-6-ol as an oil in quantitative yield (0.34 g). The product was confirmed by nuclear magnetic resonance hydrogen spectroscopy (1H NMR, DMSO-d6): δ 8.48 (s, 1H), 6.37 (d, 1H, J = 8.47 Hz), 5.96 (d, 1H, J = 2.75 Hz), 5.82 (dd, 1H, J = 8.44, 2.76 Hz), 3.97 (t, 2H, J = 4.38 Hz), 3.18 ( t, 2H, J = 4.31 Hz). Nuclear magnetic resonance carbon spectrum (13C NMR, DMSO-d6): δ 152.2, 136.6, 135.8, 116.7, 103.8, 102.0, 65.0, 47.2. electrospray high-resolution mass spectrometry (ES-HRMS) measured [M + H]+ as 152.0711, which is in accordance with the theoretically calculated value (C8H10NO2).

[References]

[1] Patent: WO2009/36351, 2009, A2. Location in patent: Page/Page column 21; 22/24
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