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Molecule
3-Nitrobenzophenone
CAS: 2243-80-3 · C13H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2243-80-3
- Molecular Formula
- C13H9NO3
- Molecular Mass
- 227.22 g/mol
Identifiers
CAS Registry Number
2243-80-3
SMILES
O=C(c1ccccc1)c1cccc([N+](=O)[O-])c1
InChI Key
MFYLRNKOXORIPK-UHFFFAOYSA-N
InChI
InChI=1S/C13H9NO3/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17/h1-9H
Names and Synonyms
- 3-Nitrobenzophenone Systematic Name
- Methanone, (3-nitrophenyl)phenyl- Synonym
- Benzophenone, 3-nitro- Synonym
- (3-Nitrophenyl)phenylmethanone Synonym
- m-Nitrobenzophenone Synonym
- 3-Nitrobenzophenone Synonym
- NSC 37083 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=CC(=C2)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C13H9NO3/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=MFYLRNKOXORIPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95 °C | CAS Common Chemistry |
| Name | 3-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 |
| Boiling Point | 234 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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60
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20
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.
