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2-Fluoro-3-(Trifluoromethyl)Benzoyl Chloride
CAS: 208173-19-7 | C8H3ClF4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
208173-19-7
Molecular Formula:
C8H3ClF4O
Molecular Mass:
226.56 g/mol
Names and Synonyms:
2-Fluoro-3-(Trifluoromethyl)Benzoyl Chloride
Benzoyl chloride, 2-fluoro-3-(trifluoromethyl)-
2-Fluoro-3-(trifluoromethyl)benzoyl chloride
2-Fluoro-3-trifluoromethylbenzoyl chloride
Identifiers:
SMILES:
O=C(Cl)c1cccc(C(F)(F)F)c1F
InChI:
InChI=1S/C8H3ClF4O/c9-7(14)4-2-1-3-5(6(4)10)8(11,12)13/h1-3H
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 | 226.56 g/mol | CAS Common Chemistry |
| 226.55599999999993 g/mol | RDKit | |
| 225.980855276 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)C1=CC=CC(=C1F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H3ClF4O/c9-7(14)4-2-1-3-5(6(4)10)8(11,12)13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=RIKGRFSGIOOYEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluoro-3-(trifluoromethyl)benzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.2235000000000005 | RDKit |
| Molar Refractivity | 41.5855 | RDKit |
