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Molecule
2,5-Difluoro-4-Methoxybenzaldehyde
CAS: 879093-08-0 · C8H6F2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 879093-08-0
- Molecular Formula
- C8H6F2O2
- Molecular Mass
- 172.13 g/mol
Identifiers
CAS Registry Number
879093-08-0
SMILES
COc1cc(F)c(C=O)cc1F
InChI Key
DCGKDDVUUMOTDH-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F2O2/c1-12-8-3-6(9)5(4-11)2-7(8)10/h2-4H,1H3
Names and Synonyms
- 2,5-Difluoro-4-Methoxybenzaldehyde Systematic Name
- Benzaldehyde, 2,5-difluoro-4-methoxy- Synonym
- 2,5-Difluoro-4-methoxybenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.13 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=C(F)C(OC)=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F2O2/c1-12-8-3-6(9)5(4-11)2-7(8)10/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DCGKDDVUUMOTDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Difluoro-4-methoxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.7859 | RDKit |
| 1.75 | chempirical lib | |
| Molar Refractivity | 38.297500000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 172.033585872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 172.13 g/mol. Edit any field — others recompute live.
Related
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