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2-(P-Aminophenyl)Benzoxazole
CAS: 20934-81-0 | C13H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20934-81-0
Molecular Formula:
C13H10N2O
Molecular Mass:
210.24 g/mol
Names and Synonyms:
2-(P-Aminophenyl)Benzoxazole
Benzenamine, 4-(2-benzoxazolyl)-
Benzoxazole, 2-(p-aminophenyl)-
4-(2-Benzoxazolyl)benzenamine
p-2-Benzoxazolylaniline
2-(4-Aminophenyl)benzoxazole
2-(p-Aminophenyl)benzoxazole
2-(4′-Aminophenyl)benzoxazole
4-(Benzo[d]oxazol-2-yl)aniline
2-(4-Aminophenyl)benzo[d]oxazole
Identifiers:
SMILES:
Nc1ccc(-c2nc3ccccc3o2)cc1
InChI:
InChI=1S/C13H10N2O/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2
Key Properties
Melting Point
169-170 °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 | 210.24 g/mol | CAS Common Chemistry |
| 210.23600000000002 g/mol | RDKit | |
| 210.07931294 g/mol | RDKit | |
| Canonical SMILES | N1=C(OC=2C=CC=CC12)C3=CC=C(N)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10N2O/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XZYQBYQGHHGXBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169-170 °C | CAS Common Chemistry |
| Name | 2-(p-Aminophenyl)benzoxazole | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 52.05 Ų | RDKit |
| LogP | 3.0770000000000017 | RDKit |
| Molar Refractivity | 63.85740000000001 | RDKit |
