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Molecule
4-(Difluoromethoxy)Benzaldehyde
CAS: 73960-07-3 · C8H6F2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 73960-07-3
- Molecular Formula
- C8H6F2O2
- Molecular Mass
- 172.13 g/mol
Identifiers
CAS Registry Number
73960-07-3
SMILES
O=Cc1ccc(OC(F)F)cc1
InChI Key
ZWCXOJYJJINQGU-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F2O2/c9-8(10)12-7-3-1-6(5-11)2-4-7/h1-5,8H
Names and Synonyms
- 4-(Difluoromethoxy)Benzaldehyde Synonym
- Benzaldehyde, 4-(difluoromethoxy)- Synonym
- 4-(Difluoromethoxy)benzaldehyde Synonym
- p-Difluoromethoxybenzaldehyde Synonym
- Difluoromethyl 4-Formylphenyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.13 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(OC(F)F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F2O2/c9-8(10)12-7-3-1-6(5-11)2-4-7/h1-5,8H | CAS Common Chemistry |
| InChI Key | InChIKey=ZWCXOJYJJINQGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Difluoromethoxy)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.1005 | RDKit |
| Molar Refractivity | 38.461500000000015 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 |
| Boiling Point | 87 °C @ 3 Torr | CAS Common Chemistry |
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.
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