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5-(4-Chlorophenyl)-2-(Trifluoromethyl)-3-Furancarbonyl Chloride
CAS: 175276-61-6 | C12H5Cl2F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175276-61-6
Molecular Formula:
C12H5Cl2F3O2
Molecular Mass:
309.07 g/mol
Names and Synonyms:
5-(4-Chlorophenyl)-2-(Trifluoromethyl)-3-Furancarbonyl Chloride
3-Furancarbonyl chloride, 5-(4-chlorophenyl)-2-(trifluoromethyl)-
5-(4-Chlorophenyl)-2-(trifluoromethyl)-3-furancarbonyl chloride
5-(4-Chlorophenyl)-2-trifluoromethylfuran-3-carbonyl chloride
Identifiers:
SMILES:
O=C(Cl)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F
InChI:
InChI=1S/C12H5Cl2F3O2/c13-7-3-1-6(2-4-7)9-5-8(11(14)18)10(19-9)12(15,16)17/h1-5H
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 | 309.07 g/mol | CAS Common Chemistry |
| 307.96186942 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)C=1C=C(OC1C(F)(F)F)C=2C=CC(Cl)=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H5Cl2F3O2/c13-7-3-1-6(2-4-7)9-5-8(11(14)18)10(19-9)12(15,16)17/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=FOMUAOFXECJYNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(4-Chlorophenyl)-2-(trifluoromethyl)-3-furancarbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 4.997800000000002 | RDKit |
| Molar Refractivity | 64.3395 | RDKit |
