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Molecule
3,3′-Dinitrobenzophenone
CAS: 21222-05-9 · C13H8N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21222-05-9
- Molecular Formula
- C13H8N2O5
- Molecular Mass
- 272.22 g/mol
Identifiers
CAS Registry Number
21222-05-9
SMILES
O=C(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChI Key
BSDKBWGNIJMCID-UHFFFAOYSA-N
InChI
InChI=1S/C13H8N2O5/c16-13(9-3-1-5-11(7-9)14(17)18)10-4-2-6-12(8-10)15(19)20/h1-8H
Names and Synonyms
- 3,3′-Dinitrobenzophenone Synonym
- Methanone, bis(3-nitrophenyl)- Synonym
- Benzophenone, 3,3′-dinitro- Synonym
- Bis(3-nitrophenyl)methanone Synonym
- 3,3′-Dinitrobenzophenone Synonym
- m,m′-Dinitrobenzophenone Synonym
- Bis(m-nitrophenyl) ketone Synonym
- NSC 86515 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.22 g/mol | CAS Common Chemistry |
| 272.216 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=CC(=C1)N(=O)=O)C2=CC=CC(=C2)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C13H8N2O5/c16-13(9-3-1-5-11(7-9)14(17)18)10-4-2-6-12(8-10)15(19)20/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=BSDKBWGNIJMCID-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155 °C | CAS Common Chemistry |
| Name | 3,3′-Dinitrobenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 103.35 Ų | RDKit |
| 93.67 Ų | chempirical lib | |
| LogP | 2.734000000000001 | RDKit |
| 2.734 | RDKit | |
| Molar Refractivity | 69.62530000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 272.043321356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 272.22 g/mol. Edit any field — others recompute live.
