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Molecule
3-(Trifluoromethyl)Benzaldehyde
CAS: 454-89-7 · C8H5F3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 454-89-7
- Molecular Formula
- C8H5F3O
- Molecular Mass
- 174.12 g/mol
Identifiers
CAS Registry Number
454-89-7
SMILES
O=Cc1cccc(C(F)(F)F)c1
InChI Key
NMTUHPSKJJYGML-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-5H
Names and Synonyms
- 3-(Trifluoromethyl)Benzaldehyde Systematic Name
- Benzaldehyde, 3-(trifluoromethyl)- Synonym
- m-Tolualdehyde, α,α,α-trifluoro- Synonym
- 3-(Trifluoromethyl)benzaldehyde Synonym
- α,α,α-Trifluoro-m-tolualdehyde Synonym
- m-(Trifluoromethyl)benzaldehyde Synonym
- 3-(Trifluoromethyl)phenylcarboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.12 g/mol | CAS Common Chemistry |
| 174.12099999999998 g/mol | RDKit | |
| 174.121 g/mol | RDKit | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.300 g/cm3 @ 27 °C | CAS Common Chemistry | |
| Boiling Point | 83-86 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=NMTUHPSKJJYGML-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Trifluoromethyl)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.517900000000001 | RDKit |
| 2.5179 | RDKit | |
| 2.33 | chempirical lib | |
| Molar Refractivity | 36.83150000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 174.02924944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| 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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MW = 174.12 g/mol; density = 1.300 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5F3O.
