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2′-Methoxy[1,1′-Biphenyl]-3-Carboxylic Acid
CAS: 168618-47-1 | C14H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
168618-47-1
Molecular Formula:
C14H12O3
Molecular Mass:
228.25 g/mol
Names and Synonyms:
2′-Methoxy[1,1′-Biphenyl]-3-Carboxylic Acid
[1,1′-Biphenyl]-3-carboxylic acid, 2′-methoxy-
2′-Methoxy[1,1′-biphenyl]-3-carboxylic acid
2′-Methoxy-biphenyl-3-carboxylic acid
Identifiers:
SMILES:
COc1ccccc1-c1cccc(C(=O)O)c1
InChI:
InChI=1S/C14H12O3/c1-17-13-8-3-2-7-12(13)10-5-4-6-11(9-10)14(15)16/h2-9H,1H3,(H,15,16)
Key Properties
Melting Point
178-180 °C
CAS Common Chemistry
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 | 228.25 g/mol | CAS Common Chemistry |
| 228.24699999999999 g/mol | RDKit | |
| 228.078644244 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CC(=C1)C=2C=CC=CC2OC | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O3/c1-17-13-8-3-2-7-12(13)10-5-4-6-11(9-10)14(15)16/h2-9H,1H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=COUUHAJQLHMNJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178-180 °C | CAS Common Chemistry |
| Name | 2′-Methoxy[1,1′-biphenyl]-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 3.0604000000000005 | RDKit |
| Molar Refractivity | 65.38930000000003 | RDKit |
