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Molecule
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
Identifiers
CAS Registry Number
168618-47-1
SMILES
COc1ccccc1-c1cccc(C(=O)O)c1
InChI Key
COUUHAJQLHMNJM-UHFFFAOYSA-N
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)
Names and Synonyms
- 2′-Methoxy[1,1′-Biphenyl]-3-Carboxylic Acid Systematic Name
- [1,1′-Biphenyl]-3-carboxylic acid, 2′-methoxy- Synonym
- 2′-Methoxy[1,1′-biphenyl]-3-carboxylic acid Synonym
- 2′-Methoxy-biphenyl-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.25 g/mol | CAS Common Chemistry |
| 228.24699999999999 g/mol | RDKit | |
| 228.247 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 |
| 3.0604 | RDKit | |
| Molar Refractivity | 65.38930000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 228.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 228.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O3.
