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2′-(Trifluoromethyl)[1,1′-Biphenyl]-3-Carboxaldehyde
CAS: 675596-31-3 | C14H9F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
675596-31-3
Molecular Formula:
C14H9F3O
Molecular Mass:
250.22 g/mol
Names and Synonyms:
2′-(Trifluoromethyl)[1,1′-Biphenyl]-3-Carboxaldehyde
[1,1′-Biphenyl]-3-carboxaldehyde, 2′-(trifluoromethyl)-
2′-(Trifluoromethyl)[1,1′-biphenyl]-3-carboxaldehyde
2′-Trifluoromethyl-biphenyl-3-carbaldehyde
2′-(Trifluoromethyl)-[1,1′-biphenyl]-3-carbaldehyde
Identifiers:
SMILES:
O=Cc1cccc(-c2ccccc2C(F)(F)F)c1
InChI:
InChI=1S/C14H9F3O/c15-14(16,17)13-7-2-1-6-12(13)11-5-3-4-10(8-11)9-18/h1-9H
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 | 250.22 g/mol | CAS Common Chemistry |
| 250.21899999999997 g/mol | RDKit | |
| 250.060549568 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=CC(=C1)C=2C=CC=CC2C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C14H9F3O/c15-14(16,17)13-7-2-1-6-12(13)11-5-3-4-10(8-11)9-18/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=FUQDVSPEJKKYQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2′-(Trifluoromethyl)[1,1′-biphenyl]-3-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.184900000000002 | RDKit |
| Molar Refractivity | 62.26750000000001 | RDKit |
