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3-(Trifluoromethyl)Benzyl Chloride
CAS: 705-29-3 | C8H6ClF3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
705-29-3
Molecular Formula:
C8H6ClF3
Molecular Mass:
194.58 g/mol
Names and Synonyms:
3-(Trifluoromethyl)Benzyl Chloride
Benzene, 1-(chloromethyl)-3-(trifluoromethyl)-
m-Xylene, α′-chloro-α,α,α-trifluoro-
1-(Chloromethyl)-3-(trifluoromethyl)benzene
m-(Trifluoromethyl)benzyl chloride
α-Chloro-3-(trifluoromethyl)toluene
3-(Trifluoromethyl)benzyl chloride
α′-Chloro-α,α,α-trifluoro-m-xylene
m-(α,α,α-Trifluoromethyl)benzyl chloride
NSC 5227
Identifiers:
SMILES:
FC(F)(F)c1cccc(CCl)c1
InChI:
InChI=1S/C8H6ClF3/c9-5-6-2-1-3-7(4-6)8(10,11)12/h1-4H,5H2
Key Properties
Boiling Point
105-106 °C @ Press: 0.7 Torr
CAS Common Chemistry
Melting Point
32-36 °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 | 194.58 g/mol | CAS Common Chemistry |
| 194.58299999999997 g/mol | RDKit | |
| 194.011012532 g/mol | RDKit | |
| Boiling Point | 105-106 °C @ Press: 0.7 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C=1C=CC=C(C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClF3/c9-5-6-2-1-3-7(4-6)8(10,11)12/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XGASTRVQNVVYIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32-36 °C | CAS Common Chemistry |
| Name | 3-(Trifluoromethyl)benzyl 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 |
| Molar Refractivity | 41.00100000000002 | RDKit |
