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Molecule
2-Fluoro-1-Methyl-4-Nitrobenzene
CAS: 1427-07-2 · C7H6FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1427-07-2
- Molecular Formula
- C7H6FNO2
- Molecular Mass
- 155.13 g/mol
Identifiers
CAS Registry Number
1427-07-2
SMILES
Cc1ccc([N+](=O)[O-])cc1F
InChI Key
WIQISTBTOQNVCE-UHFFFAOYSA-N
InChI
InChI=1S/C7H6FNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3
Names and Synonyms
- 2-Fluoro-1-Methyl-4-Nitrobenzene Systematic Name
- Benzene, 2-fluoro-1-methyl-4-nitro- Synonym
- Toluene, 2-fluoro-4-nitro- Synonym
- 2-Fluoro-1-methyl-4-nitrobenzene Synonym
- 2-Fluoro-4-nitrotoluene Synonym
- 3-Fluoro-4-methylnitrobenzene Synonym
- NSC 60724 Synonym
- 1-Methyl-2-fluoro-4-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.13 g/mol | CAS Common Chemistry |
| 155.128 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C(F)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6FNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WIQISTBTOQNVCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34-35 °C | CAS Common Chemistry |
| Name | 2-Fluoro-1-methyl-4-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 |
| 2.0423 | RDKit | |
| Molar Refractivity | 37.79140000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 155.038256652 g/mol | RDKit |
| Boiling Point | 65-68 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 155.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
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Benzoic acid, 2-amino-4-fluoro-
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Benzene, 4-fluoro-2-methyl-1-nitro-
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