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3-Methylbenzo[D]Oxazol-2(3H)-One
CAS: 21892-80-8 | C8H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21892-80-8
Molecular Formula:
C8H7NO2
Molecular Weight:
149.14899999999997 g/mol
Names and Synonyms:
3-Methylbenzo[D]Oxazol-2(3H)-One
2(3H)-Benzoxazolone, 3-methyl-
2-Benzoxazolinone, 3-methyl-
3-Methyl-2(3H)-benzoxazolone
N-Methyl-2-benzoxazolinone
N-Methylbenzoxazolone
3-Methylbenzoxazolone
3-Methyl-2-benzoxazolinone
3-Methyl-3H-benzoxazol-2-one
3-Methylbenzo[d]oxazol-2(3H)-one
3-Methyl-1,2-dihydrobenzoxazol-2-one
3-Methyl-2,3-dihydro-1,3-benzoxazol-2-one
3-Methyl-3H-benzooxazol-2-one
3-Methyl-1,3-benzoxazol-2-one
Identifiers:
SMILES:
Cn1c(=O)oc2ccccc21
InChI:
InChI=1S/C8H7NO2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5H,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 149.15 g/mol | Legacy Database |
| cas-boiling-point | 110-112 °C @ Press: 1 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OC=2C=CC=CC2N1C None | Legacy Database |
| cas-inchi | InChI=1S/C8H7NO2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QRMRRLXXFHXMBC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 83 °C None | Legacy Database |
| cas-name | 3-Methylbenzo[d]oxazol-2(3H)-one None | Legacy Database |
| LogP | 1.1315 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.14899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.45500000000003 | RDKit |
