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Molecule
3′,4′-Dimethoxy[1,1′-Biphenyl]-3-Carboxaldehyde
CAS: 676348-36-0 · C15H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 676348-36-0
- Molecular Formula
- C15H14O3
- Molecular Mass
- 242.27 g/mol
Identifiers
CAS Registry Number
676348-36-0
SMILES
COc1ccc(-c2cccc(C=O)c2)cc1OC
InChI Key
PEIHWSWXATULIX-UHFFFAOYSA-N
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
Names and Synonyms
- 3′,4′-Dimethoxy[1,1′-Biphenyl]-3-Carboxaldehyde Synonym
- [1,1′-Biphenyl]-3-carboxaldehyde, 3′,4′-dimethoxy- Synonym
- 3′,4′-Dimethoxy[1,1′-biphenyl]-3-carboxaldehyde Synonym
- 3-(3,4-Dimethoxyphenyl)benzaldehyde Synonym
- 3′,4′-Dimethoxy-[1,1′-biphenyl]-3-carboxaldehyde Synonym
- 3′,4′-Dimethoxybiphenyl-3-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.27 g/mol | CAS Common Chemistry |
| 242.27399999999997 g/mol | RDKit | |
| 242.274 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 |
| 3.1833 | RDKit | |
| Molar Refractivity | 70.36950000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 242.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 242.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O3.
