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4-Fluoro-2-Methyl-1-Nitrobenzene
CAS: 446-33-3 | C7H6FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
446-33-3
Molecular Formula:
C7H6FNO2
Molecular Mass:
155.13 g/mol
Names and Synonyms:
4-Fluoro-2-Methyl-1-Nitrobenzene
Benzene, 4-fluoro-2-methyl-1-nitro-
Toluene, 5-fluoro-2-nitro-
4-Fluoro-2-methyl-1-nitrobenzene
5-Fluoro-2-nitrotoluene
2-Methyl-4-fluoronitrobenzene
3-Fluoro-6-nitrotoluene
3-Methyl-4-nitrofluorobenzene
4-Fluoro-2-methylnitrobenzene
NSC 10334
1-Fluoro-3-methyl-4-nitrobenzene
Identifiers:
SMILES:
Cc1cc(F)ccc1[N+](=O)[O-]
InChI:
InChI=1S/C7H6FNO2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,1H3
Key Properties
Boiling Point
50-60 °C @ Press: 11 Torr
CAS Common Chemistry
Melting Point
28 °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 | 155.13 g/mol | CAS Common Chemistry |
| 155.128 g/mol | RDKit | |
| 155.038256652 g/mol | RDKit | |
| Boiling Point | 50-60 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(F)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6FNO2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JHFOWEGCZWLHNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28 °C | CAS Common Chemistry |
| Name | 4-Fluoro-2-methyl-1-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.04232 | RDKit |
| Molar Refractivity | 37.79140000000002 | RDKit |
