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3,5-Bis(Trifluoromethyl)Benzyl Chloride
CAS: 75462-59-8 | C9H5ClF6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75462-59-8
Molecular Formula:
C9H5ClF6
Molecular Mass:
262.58 g/mol
Names and Synonyms:
3,5-Bis(Trifluoromethyl)Benzyl Chloride
Benzene, 1-(chloromethyl)-3,5-bis(trifluoromethyl)-
1-(Chloromethyl)-3,5-bis(trifluoromethyl)benzene
3,5-Bis(trifluoromethyl)benzyl chloride
3,5-Ditrifluoromethylbenzyl chloride
1,3-Ditrifluoromethyl-5-chloromethylbenzene
Identifiers:
SMILES:
FC(F)(F)c1cc(CCl)cc(C(F)(F)F)c1
InChI:
InChI=1S/C9H5ClF6/c10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h1-3H,4H2
Key Properties
Melting Point
47-48.5 °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 | 262.58 g/mol | CAS Common Chemistry |
| 261.99839716 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC(=CC(=C1)C(F)(F)F)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H5ClF6/c10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OINTXXMBRBLMHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47-48.5 °C | CAS Common Chemistry |
| Name | 3,5-Bis(trifluoromethyl)benzyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.463000000000001 | RDKit |
| Molar Refractivity | 46.00300000000001 | RDKit |
