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3-(Trifluoromethyl)Benzoyl Chloride
CAS: 2251-65-2 | C8H4ClF3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2251-65-2
Molecular Formula:
C8H4ClF3O
Molecular Mass:
208.57 g/mol
Names and Synonyms:
3-(Trifluoromethyl)Benzoyl Chloride
Benzoyl chloride, 3-(trifluoromethyl)-
m-Toluoyl chloride, α,α,α-trifluoro-
3-(Trifluoromethyl)benzoyl chloride
α,α,α-Trifluoro-m-toluoyl chloride
m-(Trifluoromethyl)benzoyl chloride
NSC 88307
3-[Trifluoromethyl]phenylcarbonyl chloride
3-Trifluoromethylbenzoyl chloride
Identifiers:
SMILES:
O=C(Cl)c1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C8H4ClF3O/c9-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-4H
Key Properties
Boiling Point
187 °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 | 208.57 g/mol | CAS Common Chemistry |
| 208.56599999999995 g/mol | RDKit | |
| 207.990277088 g/mol | RDKit | |
| Boiling Point | 187 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CC=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4ClF3O/c9-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=RUJYJCANMOTJMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(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 | 41.62750000000001 | RDKit |
