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Molecule
2-Fluoro-5-Nitrotoluene
CAS: 455-88-9 · C7H6FNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 455-88-9
- Molecular Formula
- C7H6FNO2
- Molecular Mass
- 155.13 g/mol
Identifiers
CAS Registry Number
455-88-9
SMILES
Cc1cc([N+](=O)[O-])ccc1F
InChI Key
XUCYJGMIICONES-UHFFFAOYSA-N
InChI
InChI=1S/C7H6FNO2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,1H3
Names and Synonyms
- 2-Fluoro-5-Nitrotoluene Systematic Name
- Benzene, 1-fluoro-2-methyl-4-nitro- Synonym
- Toluene, 2-fluoro-5-nitro- Synonym
- 1-Fluoro-2-methyl-4-nitrobenzene Synonym
- 2-Fluoro-5-nitrotoluene Synonym
- 3-Methyl-4-fluoronitrobenzene Synonym
- 5-Nitro-2-fluorotoluene Synonym
- 4-Fluoro-3-methylnitrobenzene Synonym
- 2-Methyl-4-nitrofluorobenzene Synonym
- 4-Fluoro-3-methyl-1-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(F)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6FNO2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XUCYJGMIICONES-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41 °C | CAS Common Chemistry |
| Name | 2-Fluoro-5-nitrotoluene | 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 | 99.4-99.6 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6FNO2.
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Benzoic acid, 2-amino-5-fluoro-
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Benzene, 4-fluoro-1-methyl-2-nitro-
CAS 446-10-6
Benzoic acid, 2-amino-4-fluoro-
CAS 446-32-2
