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Molecule
4-Chloro-3-(Trifluoromethyl)Benzaldehyde
CAS: 34328-46-6 · C8H4ClF3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34328-46-6
- Molecular Formula
- C8H4ClF3O
- Molecular Mass
- 208.57 g/mol
Identifiers
CAS Registry Number
34328-46-6
SMILES
O=Cc1ccc(Cl)c(C(F)(F)F)c1
InChI Key
NIHMMULLFBKTOK-UHFFFAOYSA-N
InChI
InChI=1S/C8H4ClF3O/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-4H
Names and Synonyms
- 4-Chloro-3-(Trifluoromethyl)Benzaldehyde Synonym
- Benzaldehyde, 4-chloro-3-(trifluoromethyl)- Synonym
- m-Tolualdehyde, 4-chloro-α,α,α-trifluoro- Synonym
- 4-Chloro-3-(trifluoromethyl)benzaldehyde Synonym
- 3-Trifluoromethyl-4-chlorobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.57 g/mol | CAS Common Chemistry |
| 208.56599999999997 g/mol | RDKit | |
| 208.566 g/mol | RDKit | |
| 208.563 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=CC=C(Cl)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4ClF3O/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=NIHMMULLFBKTOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-3-(trifluoromethyl)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.1713000000000005 | RDKit |
| 3.1713 | RDKit | |
| 2.89 | chempirical lib | |
| Molar Refractivity | 41.8415 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 207.990277088 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 |
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200 ppm
180
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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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MW = 208.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4ClF3O.
