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4-Chloro-3-(Trifluoromethyl)Benzaldehyde
CAS: 34328-46-6 | C8H4ClF3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34328-46-6
Molecular Formula:
C8H4ClF3O
Molecular Mass:
208.57 g/mol
Names and Synonyms:
4-Chloro-3-(Trifluoromethyl)Benzaldehyde
Benzaldehyde, 4-chloro-3-(trifluoromethyl)-
m-Tolualdehyde, 4-chloro-α,α,α-trifluoro-
4-Chloro-3-(trifluoromethyl)benzaldehyde
3-Trifluoromethyl-4-chlorobenzaldehyde
Identifiers:
SMILES:
O=Cc1ccc(Cl)c(C(F)(F)F)c1
InChI:
InChI=1S/C8H4ClF3O/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-4H
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 | 208.57 g/mol | CAS Common Chemistry |
| 208.56599999999997 g/mol | RDKit | |
| 207.990277088 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 41.8415 | RDKit |
