Back to Search
4-(Trifluoromethyl)Benzoyl Chloride
CAS: 329-15-7 | C8H4ClF3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
329-15-7
Molecular Formula:
C8H4ClF3O
Molecular Mass:
208.57 g/mol
Names and Synonyms:
4-(Trifluoromethyl)Benzoyl Chloride
Benzoyl chloride, 4-(trifluoromethyl)-
p-Toluoyl chloride, α,α,α-trifluoro-
4-(Trifluoromethyl)benzoyl chloride
p-Trifluoromethylbenzoic acid chloride
α,α,α-Trifluoro-p-toluoyl chloride
p-(Trifluoromethyl)benzoyl chloride
4-(Trifluoromethyl)-1-benzenecarbonyl chloride
NSC 88292
4-Trifluoromethylphenylcarbonyl chloride
4-(Trifluoromethyl)benzoic acid chloride
p-Trifluoromethylchloroformic acid
Identifiers:
SMILES:
O=C(Cl)c1ccc(C(F)(F)F)cc1
InChI:
InChI=1S/C8H4ClF3O/c9-7(13)5-1-3-6(4-2-5)8(10,11)12/h1-4H
Key Properties
Boiling Point
74-75 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
64-65 °C @ Solvent: Hexane
CAS Common Chemistry
Density
1.40 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 |
| 208.56599999999997 g/mol | RDKit | |
| 207.990277088 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.4035 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 74-75 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CC=C(C=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4ClF3O/c9-7(13)5-1-3-6(4-2-5)8(10,11)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=OXZYBOLWRXENKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64-65 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 4-(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 |
