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3,5-Bis(Trifluoromethyl)Benzoyl Chloride
CAS: 785-56-8 | C9H3ClF6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
785-56-8
Molecular Formula:
C9H3ClF6O
Molecular Mass:
276.56 g/mol
Names and Synonyms:
3,5-Bis(Trifluoromethyl)Benzoyl Chloride
Benzoyl chloride, 3,5-bis(trifluoromethyl)-
3,5-Bis(trifluoromethyl)benzoyl chloride
3′,5′-Bis(trifluoromethyl)benzoyl chloride
3,5-Bis(trifluoromethyl)benzenecarbonyl chloride
3,5-Ditrifluoromethylbenzoyl chloride
Identifiers:
SMILES:
O=C(Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI:
InChI=1S/C9H3ClF6O/c10-7(17)4-1-5(8(11,12)13)3-6(2-4)9(14,15)16/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 | 276.56 g/mol | CAS Common Chemistry |
| 276.56299999999993 g/mol | RDKit | |
| 275.977661716 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)C=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H3ClF6O/c10-7(17)4-1-5(8(11,12)13)3-6(2-4)9(14,15)16/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=WAKMMQSMEDJRRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Bis(trifluoromethyl)benzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 4.103200000000001 | RDKit |
| Molar Refractivity | 46.6295 | RDKit |
