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2′-Chloro-5′-Nitroacetophenone
CAS: 23082-50-0 | C8H6ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23082-50-0
Molecular Formula:
C8H6ClNO3
Molecular Mass:
199.59 g/mol
Names and Synonyms:
2′-Chloro-5′-Nitroacetophenone
Ethanone, 1-(2-chloro-5-nitrophenyl)-
Acetophenone, 2′-chloro-5′-nitro-
1-(2-Chloro-5-nitrophenyl)ethanone
2′-Chloro-5′-nitroacetophenone
2-Chloro-5-nitroacetophenone
1-(2-Chloro-5-nitrophenyl)-ethan-1-one
Identifiers:
SMILES:
CC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChI:
InChI=1S/C8H6ClNO3/c1-5(11)7-4-6(10(12)13)2-3-8(7)9/h2-4H,1H3
Key Properties
Melting Point
62 °C @ Solvent: Ethanol
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 | 199.59 g/mol | CAS Common Chemistry |
| 199.593 g/mol | RDKit | |
| 199.003620732 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC(=CC=C1Cl)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClNO3/c1-5(11)7-4-6(10(12)13)2-3-8(7)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PNXVQYABDFYOFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2′-Chloro-5′-nitroacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.209999999999994 Ų | RDKit |
| LogP | 2.4508 | RDKit |
| Molar Refractivity | 48.110900000000015 | RDKit |
