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Molecule
4-Dibenzofuranamine
CAS: 50548-43-1 · C12H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50548-43-1
- Molecular Formula
- C12H9NO
- Molecular Mass
- 183.21 g/mol
Identifiers
CAS Registry Number
50548-43-1
SMILES
Nc1cccc2c1oc1ccccc12
InChI Key
QKBTTXJHJNXCOQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO/c13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-7H,13H2
Names and Synonyms
- 4-Dibenzofuranamine Synonym
- 4-Dibenzofuranamine Synonym
- 4-Aminodibenzofuran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.21 g/mol | CAS Common Chemistry |
| 184.218 g/mol | chempirical lib | |
| Canonical SMILES | O1C=2C=CC=CC2C=3C=CC=C(N)C13 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO/c13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-7H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QKBTTXJHJNXCOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84.5-85.5 °C | CAS Common Chemistry |
| Name | 4-Dibenzofuranamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 39.16 Ų | RDKit |
| 35.25 Ų | chempirical lib | |
| LogP | 3.1682000000000006 | RDKit |
| 3.1682 | RDKit | |
| Molar Refractivity | 58.13240000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 183.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 183.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9NO.
