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3-Dibenzofuranamine
CAS: 4106-66-5 | C12H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4106-66-5
Molecular Formula:
C12H9NO
Molecular Mass:
183.21 g/mol
Names and Synonyms:
3-Dibenzofuranamine
3-Dibenzofuranamine
3-Aminodibenzofuran
N-(3-Dibenzofuranyl)amine
NSC 89128
Identifiers:
SMILES:
Nc1ccc2c(c1)oc1ccccc12
InChI:
InChI=1S/C12H9NO/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7H,13H2
Key Properties
Melting Point
128 °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 | 183.21 g/mol | CAS Common Chemistry |
| 183.068413908 g/mol | RDKit | |
| Canonical SMILES | O1C=2C=CC=CC2C=3C=CC(N)=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GHQCIALFYKYZGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128 °C | CAS Common Chemistry |
| Name | 3-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 |
| LogP | 3.1682000000000006 | RDKit |
| Molar Refractivity | 58.13240000000002 | RDKit |
