Back to Search
Molecule
2-Trifluoromethylbenzyl Chloride
CAS: 21742-00-7 · C8H6ClF3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21742-00-7
- Molecular Formula
- C8H6ClF3
- Molecular Mass
- 194.58 g/mol
Identifiers
CAS Registry Number
21742-00-7
SMILES
FC(F)(F)c1ccccc1CCl
InChI Key
BBXDMCQDLOCXRA-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClF3/c9-5-6-3-1-2-4-7(6)8(10,11)12/h1-4H,5H2
Names and Synonyms
- 2-Trifluoromethylbenzyl Chloride Synonym
- Benzene, 1-(chloromethyl)-2-(trifluoromethyl)- Synonym
- o-Xylene, α′-chloro-α,α,α-trifluoro- Synonym
- 1-(Chloromethyl)-2-(trifluoromethyl)benzene Synonym
- 2-Trifluoromethylbenzyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.58 g/mol | CAS Common Chemistry |
| 194.58299999999997 g/mol | RDKit | |
| 194.583 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC=CC1CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClF3/c9-5-6-3-1-2-4-7(6)8(10,11)12/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BBXDMCQDLOCXRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Trifluoromethylbenzyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.4442000000000013 | RDKit |
| 3.4442 | RDKit | |
| 3.48 | chempirical lib | |
| Molar Refractivity | 41.00100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 194.011012532 g/mol | RDKit |
| Boiling Point | 72-73 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 194.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6ClF3.
