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Molecule
3-Nitrodibenzofuran
CAS: 5410-97-9 · C12H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5410-97-9
- Molecular Formula
- C12H7NO3
- Molecular Mass
- 213.19 g/mol
Identifiers
CAS Registry Number
5410-97-9
SMILES
O=[N+]([O-])c1ccc2c(c1)oc1ccccc12
InChI Key
UVFAHDAUVZRVCC-UHFFFAOYSA-N
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
Names and Synonyms
- 3-Nitrodibenzofuran Systematic Name
- Dibenzofuran, 3-nitro- Synonym
- 3-Nitrodibenzofuran Synonym
- NSC 10862 Synonym
- 3-Nitrodibenzo[b,d]furan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.19 g/mol | CAS Common Chemistry |
| 213.19199999999998 g/mol | RDKit | |
| 213.192 g/mol | RDKit | |
| 214.2 g/mol | chempirical lib | |
| 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 |
| 3.4942 | RDKit | |
| Molar Refractivity | 60.37440000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 213.042593084 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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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 = 213.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H7NO3.
