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Molecule
1-Fluoro-3-Nitrobenzene
CAS: 402-67-5 · C6H4FNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 402-67-5
- Molecular Formula
- C6H4FNO2
- Molecular Mass
- 141.10 g/mol
Identifiers
CAS Registry Number
402-67-5
SMILES
O=[N+]([O-])c1cccc(F)c1
InChI Key
WMASLRCNNKMRFP-UHFFFAOYSA-N
InChI
InChI=1S/C6H4FNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
Names and Synonyms
- 1-Fluoro-3-Nitrobenzene Synonym
- Benzene, 1-fluoro-3-nitro- Synonym
- 1-Fluoro-3-nitrobenzene Synonym
- m-Fluoronitrobenzene Synonym
- 3-Fluoronitrobenzene Synonym
- m-Nitrofluorobenzene Synonym
- 3-Nitrofluorobenzene Synonym
- 3-Fluoro-1-nitrobenzene Synonym
- m-Nitrobenzofluoride Synonym
- NSC 60651 Synonym
- 1-Nitro-3-fluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.10 g/mol | CAS Common Chemistry |
| 141.10099999999997 g/mol | RDKit | |
| 141.101 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.3272 g/cm3 @ 17.2 °C | CAS Common Chemistry | |
| Boiling Point | 199 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4FNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=WMASLRCNNKMRFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41 °C | CAS Common Chemistry |
| Name | 1-Fluoro-3-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.7339 | RDKit |
| Molar Refractivity | 33.0544 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 141.022606588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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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Quick conversion
MW = 141.10 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4FNO2.
