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Molecule
4-(Trifluoromethoxy)Benzaldehyde
CAS: 659-28-9 · C8H5F3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 659-28-9
- Molecular Formula
- C8H5F3O2
- Molecular Mass
- 190.12 g/mol
Identifiers
CAS Registry Number
659-28-9
SMILES
O=Cc1ccc(OC(F)(F)F)cc1
InChI Key
XQNVDQZWOBPLQZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3O2/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-5H
Names and Synonyms
- 4-(Trifluoromethoxy)Benzaldehyde Synonym
- Benzaldehyde, 4-(trifluoromethoxy)- Synonym
- p-Anisaldehyde, α,α,α-trifluoro- Synonym
- 4-(Trifluoromethoxy)benzaldehyde Synonym
- p-(Trifluoromethoxy)benzaldehyde Synonym
- 4-(Trifluoromethoxy)benzaldelhyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.12 g/mol | CAS Common Chemistry |
| 190.11999999999998 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.3157 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=CC1=CC=C(OC(F)(F)F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3O2/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=XQNVDQZWOBPLQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Trifluoromethoxy)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.3977000000000004 | RDKit |
| 2.3977 | RDKit | |
| Molar Refractivity | 38.51250000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 190.02416406 g/mol | RDKit |
| Boiling Point | 93 °C @ 27 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| 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.
External Resources
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Quick conversion
MW = 190.12 g/mol; density = 1.320 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5F3O2.
