Back to Search
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 Mass:
133.15 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
Key Properties
Boiling Point
200.5 °C
CAS Common Chemistry
Melting Point
9.5 °C
CAS Common Chemistry
Density
1.13 g/cm³
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 | 133.15 g/mol | CAS Common Chemistry |
| 133.14999999999995 g/mol | RDKit | |
| 133.052763844 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1294 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 200.5 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=2C=CC=CC2OC1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DQSHFKPKFISSNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 9.5 °C | CAS Common Chemistry |
| Name | 2-Methylbenzoxazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.03 Ų | RDKit |
| LogP | 2.13622 | RDKit |
| Molar Refractivity | 38.746000000000016 | RDKit |
