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1,2-Dichloro-3-Methyl-4-(Trifluoromethyl)Benzene
CAS: 115571-59-0 | C8H5Cl2F3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115571-59-0
Molecular Formula:
C8H5Cl2F3
Molecular Mass:
229.03 g/mol
Names and Synonyms:
1,2-Dichloro-3-Methyl-4-(Trifluoromethyl)Benzene
Benzene, 1,2-dichloro-3-methyl-4-(trifluoromethyl)-
1,2-Dichloro-3-methyl-4-(trifluoromethyl)benzene
2,3-Dichloro-6-(trifluoromethyl)toluene
Identifiers:
SMILES:
Cc1c(C(F)(F)F)ccc(Cl)c1Cl
InChI:
InChI=1S/C8H5Cl2F3/c1-4-5(8(11,12)13)2-3-6(9)7(4)10/h2-3H,1H3
Key Properties
Boiling Point
108-110 °C @ Press: 35 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 229.03 g/mol | CAS Common Chemistry |
| 229.02800000000002 g/mol | RDKit | |
| 227.97204018 g/mol | RDKit | |
| Boiling Point | 108-110 °C @ Press: 35 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC=C(Cl)C(Cl)=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H5Cl2F3/c1-4-5(8(11,12)13)2-3-6(9)7(4)10/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DKEPZNANVYCVOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Dichloro-3-methyl-4-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.320620000000001 | RDKit |
| Molar Refractivity | 46.201000000000015 | RDKit |
