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Alpha-Phenylcinnamic Acid
CAS: 91-48-5 | C15H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91-48-5
Molecular Formula:
C15H12O2
Molecular Mass:
224.26 g/mol
Names and Synonyms:
Alpha-Phenylcinnamic Acid
Benzeneacetic acid, α-(phenylmethylene)-, (αE)-
Acrylic acid, 2,3-diphenyl-, (E)-
Benzeneacetic acid, α-(phenylmethylene)-, (E)-
Acrylic acid, 2,3-diphenyl-, trans-
(αE)-α-(Phenylmethylene)benzeneacetic acid
trans-2,3-Diphenylacrylic acid
trans-2,3-Diphenylpropenoic acid
trans-α-Phenylcinnamic acid
(E)-α-Stilbenecarboxylic acid
(E)-2,3-Diphenylpropenoic acid
(E)-α-(Phenylmethylene)benzeneacetic acid
(E)-α-Phenylcinnamic acid
(E)-2,3-Diphenyl-2-propenoic acid
(E)-2,3-Diphenylacrylic acid
trans-2,3-Diphenyl-2-propenoic acid
(E)-2,3-Diphenylacrylic acid
Identifiers:
SMILES:
O=C(O)/C(=C/c1ccccc1)c1ccccc1
InChI:
InChI=1S/C15H12O2/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H,(H,16,17)/b14-11+
Key Properties
Melting Point
170 °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 | 224.26 g/mol | CAS Common Chemistry |
| 224.25900000000001 g/mol | RDKit | |
| 224.083729624 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Alpha-Phenylcinnamic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=CC=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O2/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H,(H,16,17)/b14-11+ | CAS Common Chemistry |
| InChI Key | InChIKey=BIDDLDNGQCUOJQ-SDNWHVSQSA-N | CAS Common Chemistry |
| Melting Point | 170 °C | CAS Common Chemistry |
| Name | (E)-α-Phenylcinnamic acid | CAS Common Chemistry |
| alpha-Phenylcinnamic 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 | 3.3118000000000016 | RDKit |
| Molar Refractivity | 68.39080000000003 | RDKit |
