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Α-Methyl[1,1′-Biphenyl]-4-Acetic Acid
CAS: 6341-72-6 | C15H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6341-72-6
Molecular Formula:
C15H14O2
Molecular Mass:
226.27 g/mol
Names and Synonyms:
Α-Methyl[1,1′-Biphenyl]-4-Acetic Acid
[1,1′-Biphenyl]-4-acetic acid, α-methyl-
4-Biphenylacetic acid, α-methyl-
Hydratropic acid, p-phenyl-
α-Methyl[1,1′-biphenyl]-4-acetic acid
2-(4-Biphenylyl)propionic acid
2-(4-Biphenyl)propionic acid
(±)-2-(4-Biphenyl)propionic acid
Biprofen
NSC 16300
2-(4-Phenylphenyl)propionic acid
16300Y1
2-((1,1′-Biphenyl]-4-yl)propanoic acid
2-(4-Biphenylyl)propanoic acid
2-(4-Phenylphenyl)propanoic acid
Identifiers:
SMILES:
CC(C(=O)O)c1ccc(-c2ccccc2)cc1
InChI:
InChI=1S/C15H14O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17)
Key Properties
Melting Point
168-169 °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 | 226.27 g/mol | CAS Common Chemistry |
| 226.275 g/mol | RDKit | |
| 226.099379688 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C=1C=CC(=CC1)C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=JALUUBQFLPUJMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168-169 °C | CAS Common Chemistry |
| Name | α-Methyl[1,1′-biphenyl]-4-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 3.5417000000000014 | RDKit |
| Molar Refractivity | 67.92880000000004 | RDKit |
