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1-Chloro-5-Fluoro-4-Methyl-2-Nitrobenzene
CAS: 18349-11-6 | C7H5ClFNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18349-11-6
Molecular Formula:
C7H5ClFNO2
Molecular Mass:
189.57 g/mol
Names and Synonyms:
1-Chloro-5-Fluoro-4-Methyl-2-Nitrobenzene
Benzene, 1-chloro-5-fluoro-4-methyl-2-nitro-
Toluene, 4-chloro-2-fluoro-5-nitro-
1-Chloro-5-fluoro-4-methyl-2-nitrobenzene
4-Chloro-2-fluoro-5-nitrotoluene
2-Chloro-4-fluoro-5-methylnitrobenzene
Identifiers:
SMILES:
Cc1cc([N+](=O)[O-])c(Cl)cc1F
InChI:
InChI=1S/C7H5ClFNO2/c1-4-2-7(10(11)12)5(8)3-6(4)9/h2-3H,1H3
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 | 189.57 g/mol | CAS Common Chemistry |
| 189.573 g/mol | RDKit | |
| 188.9992843 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=C(F)C=C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClFNO2/c1-4-2-7(10(11)12)5(8)3-6(4)9/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SJDPAVRCQNFVDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-5-fluoro-4-methyl-2-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.6957200000000006 | RDKit |
| Molar Refractivity | 42.80140000000001 | RDKit |
