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3-Nitrobenzophenone
CAS: 2243-80-3 | C13H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2243-80-3
Molecular Formula:
C13H9NO3
Molecular Mass:
227.22 g/mol
Names and Synonyms:
3-Nitrobenzophenone
Methanone, (3-nitrophenyl)phenyl-
Benzophenone, 3-nitro-
(3-Nitrophenyl)phenylmethanone
m-Nitrobenzophenone
3-Nitrobenzophenone
NSC 37083
Identifiers:
SMILES:
O=C(c1ccccc1)c1cccc([N+](=O)[O-])c1
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
Key Properties
Boiling Point
234 °C @ Press: 18 Torr
CAS Common Chemistry
Melting Point
95 °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 | 227.22 g/mol | CAS Common Chemistry |
| 227.219 g/mol | RDKit | |
| 227.058243148 g/mol | RDKit | |
| Boiling Point | 234 °C @ Press: 18 Torr | CAS Common Chemistry |
| 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 |
| LogP | 2.825800000000001 | RDKit |
| Molar Refractivity | 62.970900000000015 | RDKit |
