Back to Search
2,4-Dichloro-1-Methyl-3-Nitro-5-(Trifluoromethyl)Benzene
CAS: 115571-69-2 | C8H4Cl2F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115571-69-2
Molecular Formula:
C8H4Cl2F3NO2
Molecular Mass:
274.03 g/mol
Names and Synonyms:
2,4-Dichloro-1-Methyl-3-Nitro-5-(Trifluoromethyl)Benzene
Benzene, 2,4-dichloro-1-methyl-3-nitro-5-(trifluoromethyl)-
2,4-Dichloro-1-methyl-3-nitro-5-(trifluoromethyl)benzene
2,4-Dichloro-5-trifluoromethyl-3-nitrotoluene
Identifiers:
SMILES:
Cc1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Cl
InChI:
InChI=1S/C8H4Cl2F3NO2/c1-3-2-4(8(11,12)13)6(10)7(5(3)9)14(15)16/h2H,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 | 274.03 g/mol | CAS Common Chemistry |
| 274.025 g/mol | RDKit | |
| 272.957118388 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C(Cl)=C(C=C(C1Cl)C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H4Cl2F3NO2/c1-3-2-4(8(11,12)13)6(10)7(5(3)9)14(15)16/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BAKKEOPYMZSUQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dichloro-1-methyl-3-nitro-5-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 4.228820000000001 | RDKit |
| Molar Refractivity | 52.8554 | RDKit |
