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Molecule
Felbinac
CAS: 5728-52-9 · C14H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5728-52-9
- Molecular Formula
- C14H12O2
- Molecular Mass
- 212.25 g/mol
Identifiers
CAS Registry Number
5728-52-9
SMILES
O=C(O)Cc1ccc(-c2ccccc2)cc1
InChI Key
QRZAKQDHEVVFRX-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)
Names and Synonyms
- Felbinac Synonym
- [1,1′-Biphenyl]-4-acetic acid Synonym
- 4-Biphenylacetic acid Synonym
- Acetic acid, (4-biphenylyl)- Synonym
- p-Biphenylylacetic acid Synonym
- 4-Biphenylylacetic acid Synonym
- p-Biphenylacetic acid Synonym
- 4-Carboxymethylbiphenyl Synonym
- LY 61017 Synonym
- L 141 Synonym
- LJC 10141 Synonym
- Felbinac Synonym
- Cl 83544 Synonym
- Traxam Synonym
- 4-Phenylphenylacetic acid Synonym
- BPAA Synonym
- Seltouch Synonym
- NSC 16284 Synonym
- 2-(Biphenyl-4-yl)acetic acid Synonym
- ([1,1′-Biphenyl]-4-yl)acetic acid Synonym
- 2-([1,1′-Biphenyl]-4-yl)acetic acid Synonym
- (Biphenyl-4-yl)acetic acid Synonym
- Felbion 35 Synonym
- 2-(4-Phenylphenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.25 g/mol | CAS Common Chemistry |
| 212.24800000000002 g/mol | RDKit | |
| 212.248 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C=CC(=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=QRZAKQDHEVVFRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160.5 °C | CAS Common Chemistry |
| Name | Felbinac | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.9807000000000015 | RDKit |
| 2.9807 | RDKit | |
| Molar Refractivity | 63.21780000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 212.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 212.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O2.
