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Molecule
3′,4′-Dimethoxy[1,1′-Biphenyl]-4-Carboxylic Acid
CAS: 122294-10-4 · C15H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122294-10-4
- Molecular Formula
- C15H14O4
- Molecular Mass
- 258.27 g/mol
Identifiers
CAS Registry Number
122294-10-4
SMILES
COc1ccc(-c2ccc(C(=O)O)cc2)cc1OC
InChI Key
FTCPJYOGXVNPQI-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O4/c1-18-13-8-7-12(9-14(13)19-2)10-3-5-11(6-4-10)15(16)17/h3-9H,1-2H3,(H,16,17)
Names and Synonyms
- 3′,4′-Dimethoxy[1,1′-Biphenyl]-4-Carboxylic Acid Synonym
- [1,1′-Biphenyl]-4-carboxylic acid, 3′,4′-dimethoxy- Synonym
- 3′,4′-Dimethoxy[1,1′-biphenyl]-4-carboxylic acid Synonym
- 3′,4′-Dimethoxy-[1,1′-biphenyl]-4-carboxylic acid Synonym
- 3′,4′-Dimethoxybiphenyl-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.27 g/mol | CAS Common Chemistry |
| 258.27299999999997 g/mol | RDKit | |
| 258.273 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)C=2C=CC(OC)=C(OC)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O4/c1-18-13-8-7-12(9-14(13)19-2)10-3-5-11(6-4-10)15(16)17/h3-9H,1-2H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=FTCPJYOGXVNPQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 221-222 °C @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | 3′,4′-Dimethoxy[1,1′-biphenyl]-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 3.069000000000001 | RDKit |
| 3.069 | RDKit | |
| Molar Refractivity | 71.94130000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 258.089208928 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
180
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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 = 258.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O4.
