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Molecule
4-Fluoro-1-Methyl-2-Nitrobenzene
CAS: 446-10-6 · C7H6FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 446-10-6
- Molecular Formula
- C7H6FNO2
- Molecular Mass
- 155.13 g/mol
Identifiers
CAS Registry Number
446-10-6
SMILES
Cc1ccc(F)cc1[N+](=O)[O-]
InChI Key
SKWTUNAAJNDEIK-UHFFFAOYSA-N
InChI
InChI=1S/C7H6FNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3
Names and Synonyms
- 4-Fluoro-1-Methyl-2-Nitrobenzene Systematic Name
- Benzene, 4-fluoro-1-methyl-2-nitro- Synonym
- Toluene, 4-fluoro-2-nitro- Synonym
- 4-Fluoro-1-methyl-2-nitrobenzene Synonym
- 4-Fluoro-2-nitrotoluene Synonym
- 1-Fluoro-4-methyl-3-nitrobenzene Synonym
- 2-Nitro-4-fluorotoluene Synonym
- 2-Methyl-5-fluoronitrobenzene Synonym
- NSC 60725 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.13 g/mol | CAS Common Chemistry |
| 155.12800000000001 g/mol | RDKit | |
| 155.128 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.359 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 213 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC(F)=CC=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6FNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SKWTUNAAJNDEIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27 °C | CAS Common Chemistry |
| Name | 4-Fluoro-1-methyl-2-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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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; density = 1.360 g/mL. Edit any field — others recompute live.
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