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3′,4′-Dimethoxy[1,1′-Biphenyl]-4-Carboxylic Acid
CAS: 122294-10-4 | C15H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122294-10-4
Molecular Formula:
C15H14O4
Molecular Mass:
258.27 g/mol
Names and Synonyms:
3′,4′-Dimethoxy[1,1′-Biphenyl]-4-Carboxylic Acid
[1,1′-Biphenyl]-4-carboxylic acid, 3′,4′-dimethoxy-
3′,4′-Dimethoxy[1,1′-biphenyl]-4-carboxylic acid
3′,4′-Dimethoxy-[1,1′-biphenyl]-4-carboxylic acid
3′,4′-Dimethoxybiphenyl-4-carboxylic acid
Identifiers:
SMILES:
COc1ccc(-c2ccc(C(=O)O)cc2)cc1OC
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)
Key Properties
Melting Point
221-222 °C @ Solvent: Diethyl ether
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.27 g/mol | CAS Common Chemistry |
| 258.27299999999997 g/mol | RDKit | |
| 258.089208928 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 |
| LogP | 3.069000000000001 | RDKit |
| Molar Refractivity | 71.94130000000004 | RDKit |
