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| CAS No.: | 525-76-8 |
|---|---|
| Name: | 2-METHYL-3,1-BENZOXAZA-4-ONE |
| Article Data: | 182 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H7NO2 |
| Molecular Weight: | 161.16 |
| Synonyms: | 2-Methyl-3,1-benzoxaza-4-one;2-Methyl-3,1-benzoxazin-4-one;2-Methyl-3,1-benzoxazine-4-one;2-Methyl-4-oxo-3,1-benzoxazine;2-Methyl-4-oxo-4H-3,1-benzoxazine;2-Methyl-4H-3,1-benzoxazin-4-one;2-Methyl-4H-benzo[d][1,3]oxazin-4-one;2-Methylbenzo(1,3)oxazin-4-one;Acetanthranil;Acetylanthranil;Acetylanthranyl;NSC 10119;NSC 521353; |
| EINECS: | 208-381-7 |
| Density: | 1.25 g/cm3 |
| Melting Point: | 79-82 °C(lit.) |
| Boiling Point: | 283.5 °C at 760 mmHg |
| Flash Point: | 144.7 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 43.10000 |
| LogP: | 1.49640 |
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| Conditions | Yield |
|---|---|
| Heating; | 100% |
| at 130℃; for 0.166667h; Irradiation; | 100% |
| at 130℃; for 3h; | 100% |
- 201230-82-2
carbon monoxide
- 615-43-0
2-iodophenylamine
- 75-36-5
acetyl chloride
- 525-76-8
2-methyl-4-oxo-3,1-benzoxazine
| Conditions | Yield |
|---|---|
| With 1,1'-bis-(diphenylphosphino)ferrocene; N-ethyl-N,N-diisopropylamine; palladium diacetate In tetrahydrofuran at 100℃; under 15514.9 Torr; for 24h; | 99% |
| With N-ethyl-N,N-diisopropylamine In 2-methyltetrahydrofuran at 100℃; under 15001.5 Torr; for 24h; Autoclave; | 94% |
| With C22H28Br2N4Pd; N-ethyl-N,N-diisopropylamine In tetrahydrofuran at 80℃; under 3000.3 Torr; for 40h; Autoclave; | 60% |
| Conditions | Yield |
|---|---|
| With triphenyl phosphite In pyridine at 100℃; for 2h; | 90% |
| With acetic anhydride at 130℃; for 1h; | 90% |
| With acetic anhydride for 3h; Cyclization; Heating; | 88% |
| Conditions | Yield |
|---|---|
| for 0.1h; Irradiation; | 90% |
| at 100℃; for 0.75h; Time; Microwave irradiation; Inert atmosphere; | 82% |
| With acetic acid Reflux; | 75% |
- 201230-82-2
carbon monoxide
- 108-24-7
acetic anhydride
- 615-36-1
2-bromoaniline
- 525-76-8
2-methyl-4-oxo-3,1-benzoxazine
| Conditions | Yield |
|---|---|
| With potassium tetrachloropalladate(II); N-ethyl-N,N-diisopropylamine; catacxium A In toluene at 100℃; under 1500.15 Torr; for 16h; Catalytic behavior; Solvent; Reagent/catalyst; Autoclave; | 90% |
- 101646-18-8
2-carboxymalonanilic acid ethyl ester
- 525-76-8
2-methyl-4-oxo-3,1-benzoxazine
| Conditions | Yield |
|---|---|
| With PPA; Polyphosphoric acid (PPA) for 1h; | 89% |
| Conditions | Yield |
|---|---|
| Stage #1: N-(2-acetylphenyl)acetamide With iodine; sodium hydrogencarbonate In dimethyl sulfoxide at 20℃; for 0.0333333h; Stage #2: With tert.-butylhydroperoxide In nonane; dimethyl sulfoxide at 95℃; for 3h; | 89% |
| Conditions | Yield |
|---|---|
| 85% |
- 33047-12-0
1-Acetyl-2,1-benzisoxazol-3(1H)-one
A
- 525-76-8
2-methyl-4-oxo-3,1-benzoxazine
| Conditions | Yield |
|---|---|
| at 550℃; under 0.01 Torr; Elimination; Cyclization; | A 80% B 6% |
| Conditions | Yield |
|---|---|
| With 1,1,3,3-Tetramethyldisiloxane; copper(II) bis(trifluoromethanesulfonate); triethylamine; triphenylphosphine In toluene at 110℃; Aza-Wittig Reaction; Reflux; | 73% |
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Specification
The CAS register number of 2-Methyl-3,1-benzoxaza-4-one is 525-76-8. It also can be called as 4H-3,1-Benzoxazin-4-one, 2-methyl- and the IUPAC name about this chemical is 2-methyl-3,1-benzoxazin-4-one. The molecular formula about this chemical is C9H7NO2 and the molecular weight is 161.16. It belongs to the following product categories, such as API intermediates; Benzoxazines; Building Blocks; Heterocyclic Building Blocks and so on.
Physical properties about 2-Methyl-3,1-benzoxaza-4-one are: (1)ACD/LogP: 1.04; (2)ACD/LogD (pH 5.5): 1.04; (3)ACD/LogD (pH 7.4): 1.04; (4)ACD/BCF (pH 5.5): 3.65; (5)ACD/BCF (pH 7.4): 3.66; (6)ACD/KOC (pH 5.5): 87.95; (7)ACD/KOC (pH 7.4): 88.14; (8)#H bond acceptors: 3; (9)Polar Surface Area: 38.66Å2; (10)Index of Refraction: 1.604; (11)Molar Refractivity: 44.03 cm3; (12)Molar Volume: 127.9 cm3; (13)Polarizability: 17.45x10-24cm3; (14)Surface Tension: 43.8 dyne/cm; (15)Flash Point: 144.7 °C; (16)Enthalpy of Vaporization: 52.24 kJ/mol; (17)Boiling Point: 283.5 °C at 760 mmHg; (18)Vapour Pressure: 0.00316 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-acetylamino-benzoic acid. This reaction will need reagent Ac2O. The reaction time is 1 hour(s) with reaction temperature of 130 ℃. The yield is about 90%.
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Uses of 2-Methyl-3,1-benzoxaza-4-one: it can be used to produce 2-acetylamino-benzoic acid methyl ester with methanol at ambient temperature. This reaction is a kind of Bromination. It will need reagent 1,4-diazabicyclo<2.2.2>octane (Dabco) with reaction time of 1 hours. The yield is about 100%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2O\C(=N/c1c2cccc1)C
(2)InChI: InChI=1/C9H7NO2/c1-6-10-8-5-3-2-4-7(8)9(11)12-6/h2-5H,1H3
(3)InChIKey: WMQSKECCMQRJRX-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C9H7NO2/c1-6-10-8-5-3-2-4-7(8)9(11)12-6/h2-5H,1H3
(5)Std. InChIKey: WMQSKECCMQRJRX-UHFFFAOYSA-N
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