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2-Methylnaphth[1,2-D]Oxazole
CAS: 85-15-4 | C12H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85-15-4
Molecular Formula:
C12H9NO
Molecular Mass:
183.21 g/mol
Names and Synonyms:
2-Methylnaphth[1,2-D]Oxazole
Naphth[1,2-d]oxazole, 2-methyl-
2-Methylnaphth[1,2-d]oxazole
2-Methyl-4,5-benzobenzoxazole
2-Methylnaphtho[1,2-d]oxazole
2-Methylnaphtho[1,2-d][1,3]oxazole
Identifiers:
SMILES:
Cc1nc2c(ccc3ccccc32)o1
InChI:
InChI=1S/C12H9NO/c1-8-13-12-10-5-3-2-4-9(10)6-7-11(12)14-8/h2-7H,1H3
Key Properties
Boiling Point
312 °C
CAS Common Chemistry
Melting Point
27 °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 | 183.21 g/mol | CAS Common Chemistry |
| 183.20999999999998 g/mol | RDKit | |
| 183.068413908 g/mol | RDKit | |
| Boiling Point | 312 °C | CAS Common Chemistry |
| Canonical SMILES | N1=C(OC2=CC=C3C=CC=CC3=C12)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO/c1-8-13-12-10-5-3-2-4-9(10)6-7-11(12)14-8/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JCTNVNANPZAULC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27 °C | CAS Common Chemistry |
| Name | 2-Methylnaphth[1,2-d]oxazole | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 26.03 Ų | RDKit |
| LogP | 3.2894200000000016 | RDKit |
| Molar Refractivity | 56.252000000000024 | RDKit |
