Back to Search
2-(Trifluoromethyl)Benzoyl Chloride
CAS: 312-94-7 | C8H4ClF3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
312-94-7
Molecular Formula:
C8H4ClF3O
Molecular Mass:
208.57 g/mol
Names and Synonyms:
2-(Trifluoromethyl)Benzoyl Chloride
Benzoyl chloride, 2-(trifluoromethyl)-
o-Toluoyl chloride, α,α,α-trifluoro-
2-(Trifluoromethyl)benzoyl chloride
α,α,α-Trifluoro-o-toluoyl chloride
o-(Trifluoromethyl)benzoyl chloride
NSC 88290
2-(Trifluoromethyl)benzene-1-carbonyl chloride
Identifiers:
SMILES:
O=C(Cl)c1ccccc1C(F)(F)F
InChI:
InChI=1S/C8H4ClF3O/c9-7(13)5-3-1-2-4-6(5)8(10,11)12/h1-4H
Key Properties
Boiling Point
90 °C
CAS Common Chemistry
Density
1.42 g/cm³
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 | 208.57 g/mol | CAS Common Chemistry |
| 208.56599999999995 g/mol | RDKit | |
| 207.990277088 g/mol | RDKit | |
| Density | 1.42 g/cm³ | CAS Common Chemistry |
| 1.4158 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 90 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=1C=CC=CC1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4ClF3O/c9-7(13)5-3-1-2-4-6(5)8(10,11)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=MXIUWSYTQJLIKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Trifluoromethyl)benzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.0844000000000005 | RDKit |
| Molar Refractivity | 41.627500000000005 | RDKit |
