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1-Chloro-2-Fluoro-4-Nitrobenzene
CAS: 350-31-2 | C6H3ClFNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
350-31-2
Molecular Formula:
C6H3ClFNO2
Molecular Weight:
175.54599999999996 g/mol
Names and Synonyms:
1-Chloro-2-Fluoro-4-Nitrobenzene
Benzene, 1-chloro-2-fluoro-4-nitro-
1-Chloro-2-fluoro-4-nitrobenzene
4-Chloro-3-fluoronitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Cl)c(F)c1
InChI:
InChI=1S/C6H3ClFNO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 175.55 g/mol | Legacy Database |
| cas-boiling-point | 114-116 °C @ Press: 24 Torr | Legacy Database | |
| cas-canonical-smile | O=N(=O)C1=CC=C(Cl)C(F)=C1 | Legacy Database | |
| cas-inchi | InChI=1S/C6H3ClFNO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H | Legacy Database | |
| cas-inchi-key | InChIKey=CSSSAKOGRYYMSA-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 63-64 °C | Legacy Database | |
| cas-name | 1-Chloro-2-fluoro-4-nitrobenzene | Legacy Database | |
| LogP | 2.3873000000000006 | RDKit | |
| Molecular | Molecular Weight | 175.54599999999996 g/mol | RDKit |
| Exact | Exact Molecular Weight | 174.983634236 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 43.14 Ų | RDKit |
| Molar | Molar Refractivity | 38.06440000000001 | RDKit |
