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Molecule
2-(P-Aminophenyl)Benzoxazole
CAS: 20934-81-0 · C13H10N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20934-81-0
- Molecular Formula
- C13H10N2O
- Molecular Mass
- 210.24 g/mol
Identifiers
CAS Registry Number
20934-81-0
SMILES
Nc1ccc(-c2nc3ccccc3o2)cc1
InChI Key
XZYQBYQGHHGXBC-UHFFFAOYSA-N
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
Names and Synonyms
- 2-(P-Aminophenyl)Benzoxazole Synonym
- Benzenamine, 4-(2-benzoxazolyl)- Synonym
- Benzoxazole, 2-(p-aminophenyl)- Synonym
- 4-(2-Benzoxazolyl)benzenamine Synonym
- p-2-Benzoxazolylaniline Synonym
- 2-(4-Aminophenyl)benzoxazole Synonym
- 2-(p-Aminophenyl)benzoxazole Synonym
- 2-(4′-Aminophenyl)benzoxazole Synonym
- 4-(Benzo[d]oxazol-2-yl)aniline Synonym
- 2-(4-Aminophenyl)benzo[d]oxazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.24 g/mol | CAS Common Chemistry |
| 210.23600000000002 g/mol | RDKit | |
| 210.236 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 |
| 47.61 Ų | chempirical lib | |
| LogP | 3.0770000000000017 | RDKit |
| 3.077 | RDKit | |
| Molar Refractivity | 63.85740000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 210.07931294 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 210.24 g/mol. Edit any field — others recompute live.
