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2-Methyl-4H-3,1-Benzoxazin-4-One
CAS: 525-76-8 | C9H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
525-76-8
Molecular Formula:
C9H7NO2
Molecular Mass:
161.16 g/mol
Names and Synonyms:
2-Methyl-4H-3,1-Benzoxazin-4-One
4H-3,1-Benzoxazin-4-one, 2-methyl-
2-Methyl-4H-3,1-benzoxazin-4-one
2-Methyl-3,1-benzoxazin-4-one
2-Methyl-3,1-benzoxaza-4-one
Acetanthranil
Acetylanthranyl
2-Methyl-4-oxo-4H-3,1-benzoxazine
Acetylanthranil
2-Methyl-3,1-benzoxazine-4-one
2-Methyl-4-oxo-3,1-benzoxazine
NSC 10119
NSC 521353
2-Methylbenzo[1,3]oxazin-4-one
2-Methyl-4H-benzo[d][1,3]oxazin-4-one
Identifiers:
SMILES:
Cc1nc2ccccc2c(=O)o1
InChI:
InChI=1S/C9H7NO2/c1-6-10-8-5-3-2-4-7(8)9(11)12-6/h2-5H,1H3
Key Properties
Boiling Point
144-145 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
77-80 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| 161.15999999999994 g/mol | RDKit | |
| 161.047678464 g/mol | RDKit | |
| Boiling Point | 144-145 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=NC=2C=CC=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2/c1-6-10-8-5-3-2-4-7(8)9(11)12-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WMQSKECCMQRJRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77-80 °C | CAS Common Chemistry |
| Name | 2-Methyl-4H-3,1-benzoxazin-4-one | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.1 Ų | RDKit |
| LogP | 1.49642 | RDKit |
| Molar Refractivity | 45.01600000000001 | RDKit |
