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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
Names and Synonyms:
Felbinac
[1,1′-Biphenyl]-4-acetic acid
4-Biphenylacetic acid
Acetic acid, (4-biphenylyl)-
p-Biphenylylacetic acid
4-Biphenylylacetic acid
p-Biphenylacetic acid
4-Carboxymethylbiphenyl
LY 61017
L 141
LJC 10141
Felbinac
Cl 83544
Traxam
4-Phenylphenylacetic acid
BPAA
Seltouch
NSC 16284
2-(Biphenyl-4-yl)acetic acid
([1,1′-Biphenyl]-4-yl)acetic acid
2-([1,1′-Biphenyl]-4-yl)acetic acid
(Biphenyl-4-yl)acetic acid
Felbion 35
2-(4-Phenylphenyl)acetic acid
Identifiers:
SMILES:
O=C(O)Cc1ccc(-c2ccccc2)cc1
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)
Key Properties
Melting Point
160.5 °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 | 212.25 g/mol | CAS Common Chemistry |
| 212.24800000000002 g/mol | RDKit | |
| 212.083729624 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 |
| Molar Refractivity | 63.21780000000003 | RDKit |
