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3-Nitrodibenzofuran
CAS: 5410-97-9 | C12H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5410-97-9
Molecular Formula:
C12H7NO3
Molecular Mass:
213.19 g/mol
Names and Synonyms:
3-Nitrodibenzofuran
Dibenzofuran, 3-nitro-
3-Nitrodibenzofuran
NSC 10862
3-Nitrodibenzo[b,d]furan
Identifiers:
SMILES:
O=[N+]([O-])c1ccc2c(c1)oc1ccccc12
InChI:
InChI=1S/C12H7NO3/c14-13(15)8-5-6-10-9-3-1-2-4-11(9)16-12(10)7-8/h1-7H
Key Properties
Melting Point
181.5 °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 | 213.19 g/mol | CAS Common Chemistry |
| 213.19199999999998 g/mol | RDKit | |
| 213.042593084 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC2=C(OC=3C=CC=CC32)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H7NO3/c14-13(15)8-5-6-10-9-3-1-2-4-11(9)16-12(10)7-8/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=UVFAHDAUVZRVCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181.5 °C | CAS Common Chemistry |
| Name | 3-Nitrodibenzofuran | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 56.28 Ų | RDKit |
| LogP | 3.494200000000001 | RDKit |
| Molar Refractivity | 60.37440000000002 | RDKit |
