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Molecule
3-(4-Methoxyphenoxy)Benzaldehyde
CAS: 62373-80-2 · C14H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 62373-80-2
- Molecular Formula
- C14H12O3
- Molecular Mass
- 228.25 g/mol
Identifiers
CAS Registry Number
62373-80-2
SMILES
COc1ccc(Oc2cccc(C=O)c2)cc1
InChI Key
WLFDEVVCXPTAQA-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O3/c1-16-12-5-7-13(8-6-12)17-14-4-2-3-11(9-14)10-15/h2-10H,1H3
Names and Synonyms
- 3-(4-Methoxyphenoxy)Benzaldehyde Synonym
- Benzaldehyde, 3-(4-methoxyphenoxy)- Synonym
- 3-(4-Methoxyphenoxy)benzaldehyde Synonym
- [3-(4-Methoxyphenoxy)phenyl]formaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.25 g/mol | CAS Common Chemistry |
| 228.247 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=CC=C(OC2=CC=C(OC)C=C2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O3/c1-16-12-5-7-13(8-6-12)17-14-4-2-3-11(9-14)10-15/h2-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WLFDEVVCXPTAQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(4-Methoxyphenoxy)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.3000000000000016 | RDKit |
| 3.3 | RDKit | |
| Molar Refractivity | 64.89750000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 228.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 228.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O3.
