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3-[1,1′-Biphenyl]-4-Yl-2-Propenoic Acid
CAS: 13026-23-8 | C15H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13026-23-8
Molecular Formula:
C15H12O2
Molecular Mass:
224.26 g/mol
Names and Synonyms:
3-[1,1′-Biphenyl]-4-Yl-2-Propenoic Acid
2-Propenoic acid, 3-[1,1′-biphenyl]-4-yl-
Cinnamic acid, p-phenyl-
3-[1,1′-Biphenyl]-4-yl-2-propenoic acid
4-Phenylcinnamic acid
[1,1′-Biphenyl]-4-acrylic acid
p-Phenylcinnamic acid
3-Biphenyl-4-ylacrylic acid
3-(1,1′-Biphenyl-4-yl)acrylic acid
Identifiers:
SMILES:
O=C(O)C=Cc1ccc(-c2ccccc2)cc1
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)
Key Properties
Melting Point
225 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 224.26 g/mol | CAS Common Chemistry |
| 224.25900000000001 g/mol | RDKit | |
| 224.083729624 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 |
| Molar Refractivity | 68.54780000000002 | RDKit |
