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3,5-Difluorobenzaldehyde
CAS: 32085-88-4 | C7H4F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32085-88-4
Molecular Formula:
C7H4F2O
Molecular Weight:
142.10399999999998 g/mol
Names and Synonyms:
3,5-Difluorobenzaldehyde
3,5-Difluorobenzaldehyde
Benzaldehyde, 3,5-difluoro-
Identifiers:
SMILES:
O=Cc1cc(F)cc(F)c1
InChI:
InChI=1S/C7H4F2O/c8-6-1-5(4-10)2-7(9)3-6/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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.10399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.023021188 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.7773 | RDKit |
| molecular_mass | 142.10 g/mol | Legacy Database |
| cas-canonical-smile | O=CC=1C=C(F)C=C(F)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H4F2O/c8-6-1-5(4-10)2-7(9)3-6/h1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=ASOFZHSTJHGQDT-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3,5-Difluorobenzaldehyde None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.745499999999996 | RDKit |
