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2-Methylbenzoxazole
CAS: 95-21-6 | C8H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-21-6
Molecular Formula:
C8H7NO
Molecular Weight:
133.14999999999995 g/mol
Names and Synonyms:
2-Methylbenzoxazole
Benzoxazole, 2-methyl-
2-Methylbenzoxazole
2-Methyl-1,3-benzoxazole
NSC 3824
2-Methylbenzo[d]oxazole
Identifiers:
SMILES:
Cc1nc2ccccc2o1
InChI:
InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.14999999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.052763844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 26.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.13622 | RDKit |
| molecular_mass | 133.15 g/mol | Legacy Database |
| density | 1.13 g/cm³ | Legacy Database |
| cas-boiling-point | 200.5 °C None | Legacy Database |
| cas-canonical-smile | N=1C=2C=CC=CC2OC1C None | Legacy Database |
| cas-density | 1.1294 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DQSHFKPKFISSNM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 9.5 °C None | Legacy Database |
| cas-name | 2-Methylbenzoxazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.746000000000016 | RDKit |
