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3-(Trifluoromethyl)Benzoyl Fluoride
CAS: 328-99-4 | C8H4F4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
328-99-4
Molecular Formula:
C8H4F4O
Molecular Mass:
192.11 g/mol
Names and Synonyms:
3-(Trifluoromethyl)Benzoyl Fluoride
Benzoyl fluoride, 3-(trifluoromethyl)-
m-Toluoyl fluoride, α,α,α-trifluoro-
3-(Trifluoromethyl)benzoyl fluoride
m-(Trifluoromethyl)benzoyl fluoride
NSC 93822
Identifiers:
SMILES:
O=C(F)c1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C8H4F4O/c9-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-4H
Key Properties
Boiling Point
159-163 °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 | 192.11 g/mol | CAS Common Chemistry |
| 192.11099999999993 g/mol | RDKit | |
| 192.019827628 g/mol | RDKit | |
| Boiling Point | 159-163 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(F)C1=CC=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F4O/c9-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=LTHOSILCKUBBIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Trifluoromethyl)benzoyl fluoride | 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 | 2.815100000000001 | RDKit |
| Molar Refractivity | 36.882500000000014 | RDKit |
