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Molecule
3-[1,1′-Biphenyl]-4-Yl-2-Propenoic Acid
CAS: 13026-23-8 · C15H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13026-23-8
- Molecular Formula
- C15H12O2
- Molecular Mass
- 224.26 g/mol
Identifiers
CAS Registry Number
13026-23-8
SMILES
O=C(O)C=Cc1ccc(-c2ccccc2)cc1
InChI Key
DMJDEZUEYXVYNO-UHFFFAOYSA-N
InChI
InChI=1S/C15H12O2/c16-15(17)11-8-12-6-9-14(10-7-12)13-4-2-1-3-5-13/h1-11H,(H,16,17)
Names and Synonyms
- 3-[1,1′-Biphenyl]-4-Yl-2-Propenoic Acid Systematic Name
- [1,1′-Biphenyl]-4-acrylic acid Synonym
- 2-Propenoic acid, 3-[1,1′-biphenyl]-4-yl- Synonym
- Cinnamic acid, p-phenyl- Synonym
- 3-[1,1′-Biphenyl]-4-yl-2-propenoic acid Synonym
- 4-Phenylcinnamic acid Synonym
- p-Phenylcinnamic acid Synonym
- 3-Biphenyl-4-ylacrylic acid Synonym
- 3-(1,1′-Biphenyl-4-yl)acrylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.26 g/mol | CAS Common Chemistry |
| 224.25900000000001 g/mol | RDKit | |
| 224.259 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC=1C=CC(=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O2/c16-15(17)11-8-12-6-9-14(10-7-12)13-4-2-1-3-5-13/h1-11H,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=DMJDEZUEYXVYNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225 °C | CAS Common Chemistry |
| Name | 3-[1,1′-Biphenyl]-4-yl-2-propenoic 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 | 3.4514000000000014 | RDKit |
| 3.4514 | RDKit | |
| Molar Refractivity | 68.54780000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 224.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 224.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H12O2.
