Back to Search
Molecule
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
Identifiers
CAS Registry Number
85-15-4
SMILES
Cc1nc2c(ccc3ccccc32)o1
InChI Key
JCTNVNANPZAULC-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO/c1-8-13-12-10-5-3-2-4-9(10)6-7-11(12)14-8/h2-7H,1H3
Names and Synonyms
- 2-Methylnaphth[1,2-D]Oxazole Systematic Name
- Naphth[1,2-d]oxazole, 2-methyl- Synonym
- 2-Methylnaphth[1,2-d]oxazole Synonym
- 2-Methyl-4,5-benzobenzoxazole Synonym
- 2-Methylnaphtho[1,2-d]oxazole Synonym
- 2-Methylnaphtho[1,2-d][1,3]oxazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.21 g/mol | CAS Common Chemistry |
| 183.20999999999998 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 |
| 3.2894 | RDKit | |
| Molar Refractivity | 56.252000000000024 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 183.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 183.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9NO.
