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3-Chlorobenzotrifluoride
CAS: 98-15-7 | C7H4ClF3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-15-7
Molecular Formula:
C7H4ClF3
Molecular Mass:
180.56 g/mol
Names and Synonyms:
3-Chlorobenzotrifluoride
Benzene, 1-chloro-3-(trifluoromethyl)-
Toluene, m-chloro-α,α,α-trifluoro-
1-Chloro-3-(trifluoromethyl)benzene
m-Chlorobenzotrifluoride
m-Chloro-α,α,α-trifluorotoluene
m-(Trifluoromethyl)phenyl chloride
3-Chloro-α,α,α-trifluorotoluene
3-Chlorobenzotrifluoride
3-Chloro(trifluoromethyl)benzene
m-Chloro(trifluoromethyl)benzene
m-(Trifluoromethyl)chlorobenzene
3-(Trifluoromethyl)chlorobenzene
NSC 10308
3-Trifluoromethylphenyl chloride
3-Trifluoromethyl-1-chlorobenzene
3-Chloro-1-trifluoromethylbenzene
Identifiers:
SMILES:
FC(F)(F)c1cccc(Cl)c1
InChI:
InChI=1S/C7H4ClF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
Key Properties
Boiling Point
137.5 °C
CAS Common Chemistry
Melting Point
-56 °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 | 180.56 g/mol | CAS Common Chemistry |
| 180.55599999999998 g/mol | RDKit | |
| 179.995362468 g/mol | RDKit | |
| Boiling Point | 137.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C=1C=CC=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=YTCGOUNVIAWCMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -56 °C | CAS Common Chemistry |
| Name | 3-Chlorobenzotrifluoride | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.3588000000000005 | RDKit |
| Molar Refractivity | 36.454000000000015 | RDKit |
