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Molecule
3-(Trifluoromethyl)Benzoyl Fluoride
CAS: 328-99-4 · C8H4F4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 328-99-4
- Molecular Formula
- C8H4F4O
- Molecular Mass
- 192.11 g/mol
Identifiers
CAS Registry Number
328-99-4
SMILES
O=C(F)c1cccc(C(F)(F)F)c1
InChI Key
LTHOSILCKUBBIS-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F4O/c9-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-4H
Names and Synonyms
- 3-(Trifluoromethyl)Benzoyl Fluoride Systematic Name
- Benzoyl fluoride, 3-(trifluoromethyl)- Synonym
- m-Toluoyl fluoride, α,α,α-trifluoro- Synonym
- 3-(Trifluoromethyl)benzoyl fluoride Synonym
- m-(Trifluoromethyl)benzoyl fluoride Synonym
- NSC 93822 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.11 g/mol | CAS Common Chemistry |
| 192.11099999999993 g/mol | RDKit | |
| 192.111 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 |
| 2.8151 | RDKit | |
| 2.61 | chempirical lib | |
| Molar Refractivity | 36.882500000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 192.019827628 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 192.11 g/mol. Edit any field — others recompute live.
Related
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