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Molecule
3,4-Difluorobenzaldehyde
CAS: 34036-07-2 · C7H4F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 34036-07-2
- Molecular Formula
- C7H4F2O
- Molecular Mass
- 142.10 g/mol
Identifiers
CAS Registry Number
34036-07-2
SMILES
O=Cc1ccc(F)c(F)c1
InChI Key
JPHKMYXKNKLNDF-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F2O/c8-6-2-1-5(4-10)3-7(6)9/h1-4H
Names and Synonyms
- 3,4-Difluorobenzaldehyde Synonym
- Benzaldehyde, 3,4-difluoro- Synonym
- 3,4-Difluorobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.10 g/mol | CAS Common Chemistry |
| 142.10399999999998 g/mol | RDKit | |
| 142.104 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(F)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F2O/c8-6-2-1-5(4-10)3-7(6)9/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=JPHKMYXKNKLNDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-Difluorobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.7773 | RDKit |
| 1.65 | chempirical lib | |
| Molar Refractivity | 31.745499999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 142.023021188 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 142.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4F2O.
