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Molecule
4′-Trifluoromethylbiphenyl-4-Carboxaldehyde
CAS: 90035-34-0 · C14H9F3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90035-34-0
- Molecular Formula
- C14H9F3O
- Molecular Mass
- 250.22 g/mol
Identifiers
CAS Registry Number
90035-34-0
SMILES
O=Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChI Key
HIMSXOOFWOOYFK-UHFFFAOYSA-N
InChI
InChI=1S/C14H9F3O/c15-14(16,17)13-7-5-12(6-8-13)11-3-1-10(9-18)2-4-11/h1-9H
Names and Synonyms
- 4′-Trifluoromethylbiphenyl-4-Carboxaldehyde Synonym
- [1,1′-Biphenyl]-4-carboxaldehyde, 4′-(trifluoromethyl)- Synonym
- 4′-(Trifluoromethyl)[1,1′-biphenyl]-4-carboxaldehyde Synonym
- 4′-Trifluoromethyl-1,1′-biphenyl-4-carboxaldehyde Synonym
- 4-[4-(Trifluoromethyl)phenyl]benzaldehyde Synonym
- 4′-(Trifluoromethyl)biphenyl-4-aldehyde Synonym
- 4′-Trifluoromethylbiphenyl-4-carboxaldehyde Synonym
- 4′-(Trifluoromethyl)biphenyl-4-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.22 g/mol | CAS Common Chemistry |
| 250.21899999999997 g/mol | RDKit | |
| 250.219 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=CC(=CC1)C2=CC=C(C=C2)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C14H9F3O/c15-14(16,17)13-7-5-12(6-8-13)11-3-1-10(9-18)2-4-11/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=HIMSXOOFWOOYFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4′-Trifluoromethylbiphenyl-4-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 | 4.1849000000000025 | RDKit |
| 4.1849 | RDKit | |
| Molar Refractivity | 62.26750000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 250.060549568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 250.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H9F3O.
