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1-(4-Fluoro-3-Nitrophenyl)Ethanone
CAS: 400-93-1 | C8H6FNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
400-93-1
Molecular Formula:
C8H6FNO3
Molecular Mass:
183.14 g/mol
Names and Synonyms:
1-(4-Fluoro-3-Nitrophenyl)Ethanone
Ethanone, 1-(4-fluoro-3-nitrophenyl)-
Acetophenone, 4′-fluoro-3′-nitro-
1-(4-Fluoro-3-nitrophenyl)ethanone
4′-Fluoro-3′-nitroacetophenone
4-Acetyl-1-fluoro-2-nitrobenzene
3-Nitro-4-fluoroacetophenone
1-(3-Nitro-4-fluorophenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChI:
InChI=1S/C8H6FNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,1H3
Key Properties
Melting Point
49-50 °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 | 183.14 g/mol | CAS Common Chemistry |
| 183.13799999999998 g/mol | RDKit | |
| 183.033171272 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(F)C(=C1)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6FNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PTCNZDJJIOLIKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49-50 °C | CAS Common Chemistry |
| Name | 1-(4-Fluoro-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 | 1.9365 | RDKit |
| Molar Refractivity | 43.058900000000015 | RDKit |
