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Molecule
3-Chloro-4-Fluoronitrobenzene
CAS: 350-30-1 · C6H3ClFNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 350-30-1
- Molecular Formula
- C6H3ClFNO2
- Molecular Mass
- 175.55 g/mol
Identifiers
CAS Registry Number
350-30-1
SMILES
O=[N+]([O-])c1ccc(F)c(Cl)c1
InChI Key
DPHCXXYPSYMICK-UHFFFAOYSA-N
InChI
InChI=1S/C6H3ClFNO2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H
Names and Synonyms
- 3-Chloro-4-Fluoronitrobenzene Synonym
- Benzene, 2-chloro-1-fluoro-4-nitro- Synonym
- 2-Chloro-1-fluoro-4-nitrobenzene Synonym
- 3-Chloro-4-fluoronitrobenzene Synonym
- 1-Chloro-2-fluoro-5-nitrobenzene Synonym
- 3-Chloro-4-fluoro-1-nitrobenzene Synonym
- NSC 163894 Synonym
- 4-Fluoro-3-chloronitrobenzene Synonym
- 1-Fluoro-2-chloro-4-nitrobenzene Synonym
- 2-Chloro-4-nitrofluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.55 g/mol | CAS Common Chemistry |
| 175.546 g/mol | RDKit | |
| 175.543 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(F)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClFNO2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=DPHCXXYPSYMICK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41.5 °C | CAS Common Chemistry |
| Name | 3-Chloro-4-fluoronitrobenzene | 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 | 2.3873000000000006 | RDKit |
| 2.3873 | RDKit | |
| Molar Refractivity | 38.06440000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 174.983634236 g/mol | RDKit |
| Boiling Point | 92-93 °C @ 7.5 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
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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 = 175.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3ClFNO2.
