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1-(4-Chloro-3-Nitrophenyl)Ethanone
CAS: 5465-65-6 | C8H6ClNO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
5465-65-6
Molecular Formula:
C8H6ClNO3
Molecular Mass:
199.59 g/mol
Names and Synonyms:
1-(4-Chloro-3-Nitrophenyl)Ethanone
1-(4-Chloro-3-nitrophenyl)ethanone
4′-Chloro-3′-nitroacetophenone
Ethanone, 1-(4-chloro-3-nitrophenyl)-
Acetophenone, 4′-chloro-3′-nitro-
4-Acetyl-1-chloro-2-nitrobenzene
2-Chloro-5-acetylnitrobenzene
3′-Nitro-4′-chloroacetophenone
NSC 25820
1-Acetyl-4-chloro-3-nitrobenzene
Identifiers:
SMILES:
CC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChI:
InChI=1S/C8H6ClNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,1H3
Key Properties
Melting Point
104 °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 | 199.59 g/mol | CAS Common Chemistry |
| 199.593 g/mol | RDKit | |
| 199.003620732 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(Cl)C(=C1)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YEVPHFIFGUWSMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104 °C | CAS Common Chemistry |
| Name | 1-(4-Chloro-3-nitrophenyl)ethanone | 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 | 2.450800000000001 | RDKit |
| Molar Refractivity | 48.110900000000015 | RDKit |
