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Molecule
4-Nitrobenzophenone
CAS: 1144-74-7 · C13H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1144-74-7
- Molecular Formula
- C13H9NO3
- Molecular Mass
- 227.22 g/mol
Identifiers
CAS Registry Number
1144-74-7
SMILES
O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI Key
ZYMCBJWUWHHVRX-UHFFFAOYSA-N
InChI
InChI=1S/C13H9NO3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9H
Names and Synonyms
- 4-Nitrobenzophenone Synonym
- Methanone, (4-nitrophenyl)phenyl- Synonym
- Benzophenone, 4-nitro- Synonym
- (4-Nitrophenyl)phenylmethanone Synonym
- p-Nitrobenzophenone Synonym
- 4-Nitrobenzophenone Synonym
- 4-Nitrophenyl phenyl ketone Synonym
- p-Nitrophenyl phenyl ketone Synonym
- NSC 406623 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.22 g/mol | CAS Common Chemistry |
| 227.219 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=C(C=C2)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C13H9NO3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=ZYMCBJWUWHHVRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138 °C | CAS Common Chemistry |
| Name | 4-Nitrobenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.209999999999994 Ų | RDKit |
| 60.21 Ų | RDKit | |
| 55.37 Ų | chempirical lib | |
| LogP | 2.825800000000001 | RDKit |
| 2.8258 | RDKit | |
| Molar Refractivity | 62.970900000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 227.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
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 = 227.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H9NO3.
