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2-(2-Phenylethyl)Benzoic Acid
CAS: 4890-85-1 | C15H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4890-85-1
Molecular Formula:
C15H14O2
Molecular Mass:
226.27 g/mol
Names and Synonyms:
2-(2-Phenylethyl)Benzoic Acid
Benzoic acid, 2-(2-phenylethyl)-
Benzoic acid, o-phenethyl-
2-(2-Phenylethyl)benzoic acid
o-Phenethylbenzoic acid
2-(2-Phenethyl)benzoic acid
2-(Phenethyl)benzoic acid
2-Bibenzylcarboxylic acid
Identifiers:
SMILES:
O=C(O)c1ccccc1CCc1ccccc1
InChI:
InChI=1S/C15H14O2/c16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17)
Key Properties
Melting Point
210-211 °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 |
| 226.27499999999998 g/mol | RDKit | |
| 226.099379688 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1CCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O2/c16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=IOHPVZBSOKLVMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210-211 °C | CAS Common Chemistry |
| Name | 2-(2-Phenylethyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.1700000000000017 | RDKit |
| Molar Refractivity | 67.25130000000003 | RDKit |
