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3′,4′-Dimethoxy[1,1′-Biphenyl]-3-Carboxaldehyde
CAS: 676348-36-0 | C15H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
676348-36-0
Molecular Formula:
C15H14O3
Molecular Mass:
242.27 g/mol
Names and Synonyms:
3′,4′-Dimethoxy[1,1′-Biphenyl]-3-Carboxaldehyde
[1,1′-Biphenyl]-3-carboxaldehyde, 3′,4′-dimethoxy-
3′,4′-Dimethoxy[1,1′-biphenyl]-3-carboxaldehyde
3-(3,4-Dimethoxyphenyl)benzaldehyde
3′,4′-Dimethoxy-[1,1′-biphenyl]-3-carboxaldehyde
3′,4′-Dimethoxybiphenyl-3-carbaldehyde
Identifiers:
SMILES:
COc1ccc(-c2cccc(C=O)c2)cc1OC
InChI:
InChI=1S/C15H14O3/c1-17-14-7-6-13(9-15(14)18-2)12-5-3-4-11(8-12)10-16/h3-10H,1-2H3
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 |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.27 g/mol | CAS Common Chemistry |
| 242.27399999999997 g/mol | RDKit | |
| 242.094294308 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=CC=C(C1)C=2C=CC(OC)=C(OC)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O3/c1-17-14-7-6-13(9-15(14)18-2)12-5-3-4-11(8-12)10-16/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PEIHWSWXATULIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3′,4′-Dimethoxy[1,1′-biphenyl]-3-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 3.183300000000001 | RDKit |
| Molar Refractivity | 70.36950000000003 | RDKit |
