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3-Chloro-4-Fluoronitrobenzene
CAS: 350-30-1 | C6H3ClFNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
350-30-1
Molecular Formula:
C6H3ClFNO2
Molecular Mass:
175.55 g/mol
Names and Synonyms:
3-Chloro-4-Fluoronitrobenzene
Benzene, 2-chloro-1-fluoro-4-nitro-
2-Chloro-1-fluoro-4-nitrobenzene
3-Chloro-4-fluoronitrobenzene
1-Chloro-2-fluoro-5-nitrobenzene
3-Chloro-4-fluoro-1-nitrobenzene
NSC 163894
4-Fluoro-3-chloronitrobenzene
1-Fluoro-2-chloro-4-nitrobenzene
2-Chloro-4-nitrofluorobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(F)c(Cl)c1
InChI:
InChI=1S/C6H3ClFNO2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H
Key Properties
Boiling Point
92-93 °C @ Press: 7.5 Torr
CAS Common Chemistry
Melting Point
41.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.55 g/mol | CAS Common Chemistry |
| 175.546 g/mol | RDKit | |
| 174.983634236 g/mol | RDKit | |
| Boiling Point | 92-93 °C @ Press: 7.5 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 38.06440000000001 | RDKit |
