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2-Chlorobenzotrifluoride
CAS: 88-16-4 | C7H4ClF3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88-16-4
Molecular Formula:
C7H4ClF3
Molecular Mass:
180.56 g/mol
Names and Synonyms:
2-Chlorobenzotrifluoride
Benzene, 1-chloro-2-(trifluoromethyl)-
Toluene, o-chloro-α,α,α-trifluoro-
1-Chloro-2-(trifluoromethyl)benzene
o-Chloro-α,α,α-trifluorotoluene
o-Chlorobenzotrifluoride
2-Chlorobenzotrifluoride
o-Trifluoromethylphenyl chloride
2-Chloro(trifluoromethyl)benzene
o-(Trifluoromethyl)chlorobenzene
2-Chloro-α,α,α-trifluorotoluene
2-(Trifluoromethyl)chlorobenzene
NSC 10307
2-Trifluoromethylphenyl chloride
2-Chloro-1-trifluoromethylbenzene
Identifiers:
SMILES:
FC(F)(F)c1ccccc1Cl
InChI:
InChI=1S/C7H4ClF3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H
Key Properties
Boiling Point
152.2 °C
CAS Common Chemistry
Melting Point
-6 °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 | 152.2 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C=1C=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClF3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=DGRVQOKCSKDWIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -6 °C | CAS Common Chemistry |
| Name | 2-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 |
