Back to Search
Molecule
4-Chloro-1-Fluoro-2-Nitrobenzene
CAS: 345-18-6 · C6H3ClFNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 345-18-6
- Molecular Formula
- C6H3ClFNO2
- Molecular Mass
- 175.55 g/mol
Identifiers
CAS Registry Number
345-18-6
SMILES
O=[N+]([O-])c1cc(Cl)ccc1F
InChI Key
DIAWBHLTWNWYGR-UHFFFAOYSA-N
InChI
InChI=1S/C6H3ClFNO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H
Names and Synonyms
- 4-Chloro-1-Fluoro-2-Nitrobenzene Synonym
- Benzene, 4-chloro-1-fluoro-2-nitro- Synonym
- 4-Chloro-1-fluoro-2-nitrobenzene Synonym
- 5-Chloro-2-fluoronitrobenzene Synonym
- 2-Fluoro-5-chloronitrobenzene Synonym
- 2-Fluoro-5-chloro-1-nitrobenzene Synonym
- 1-Fluoro-4-chloro-2-nitrobenzene Synonym
- 3-Chloro-6-fluoro-1-nitrobenzene 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 | |
| Boiling Point | 236.6-236.9 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC(Cl)=CC=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClFNO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=DIAWBHLTWNWYGR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 10.2 °C | CAS Common Chemistry |
| Name | 4-Chloro-1-fluoro-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 | 2.3872999999999998 | RDKit |
| 2.3873 | RDKit | |
| Molar Refractivity | 38.064400000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 174.983634236 g/mol | RDKit |
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
Convert
Quick conversion
MW = 175.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3ClFNO2.
