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Molecule
2-(2-Phenylethyl)Benzoic Acid
CAS: 4890-85-1 · C15H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4890-85-1
- Molecular Formula
- C15H14O2
- Molecular Mass
- 226.27 g/mol
Identifiers
CAS Registry Number
4890-85-1
SMILES
O=C(O)c1ccccc1CCc1ccccc1
InChI Key
IOHPVZBSOKLVMN-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-(2-Phenylethyl)Benzoic Acid Synonym
- Benzoic acid, 2-(2-phenylethyl)- Synonym
- Benzoic acid, o-phenethyl- Synonym
- 2-(2-Phenylethyl)benzoic acid Synonym
- o-Phenethylbenzoic acid Synonym
- 2-(2-Phenethyl)benzoic acid Synonym
- 2-(Phenethyl)benzoic acid Synonym
- 2-Bibenzylcarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.27 g/mol | CAS Common Chemistry |
| 226.27499999999998 g/mol | RDKit | |
| 226.275 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 |
| 3.17 | RDKit | |
| Molar Refractivity | 67.25130000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 226.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 226.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O2.
