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4-(Oxazol-5-Yl)Aniline
CAS: 1008-95-3 | C9H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1008-95-3
Molecular Formula:
C9H8N2O
Molecular Mass:
160.18 g/mol
Names and Synonyms:
4-(Oxazol-5-Yl)Aniline
Benzenamine, 4-(5-oxazolyl)-
Oxazole, 5-(p-aminophenyl)-
4-(5-Oxazolyl)benzenamine
4-(1,3-Oxazol-5-yl)aniline
4-(1,3-Oxazol-5-yl)phenylamine
5-(4-Aminophenyl)oxazole
4-(Oxazol-5-yl)phenylamine
4-(Oxazol-5-yl)aniline
Identifiers:
SMILES:
Nc1ccc(-c2cnco2)cc1
InChI:
InChI=1S/C9H8N2O/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,10H2
Key Properties
Melting Point
151-152 °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 | 160.18 g/mol | CAS Common Chemistry |
| 160.17600000000002 g/mol | RDKit | |
| 160.063662876 g/mol | RDKit | |
| Canonical SMILES | N1=COC(=C1)C=2C=CC(N)=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2O/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SLJBMRSOKUTXDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151-152 °C | CAS Common Chemistry |
| Name | 4-(Oxazol-5-yl)aniline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.05 Ų | RDKit |
| LogP | 1.9238 | RDKit |
| Molar Refractivity | 46.35140000000001 | RDKit |
