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4-(Dimethylamino)Cinnamic Acid
CAS: 1552-96-1 | C11H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1552-96-1
Molecular Formula:
C11H13NO2
Molecular Mass:
191.23 g/mol
Names and Synonyms:
4-(Dimethylamino)Cinnamic Acid
2-Propenoic acid, 3-[4-(dimethylamino)phenyl]-
Cinnamic acid, p-(dimethylamino)-
3-[4-(Dimethylamino)phenyl]-2-propenoic acid
p-(Dimethylamino)cinnamic acid
4-(Dimethylamino)cinnamic acid
NSC 13673
NSC 638140
3-(4-Dimethylaminophenyl)acrylic acid
Identifiers:
SMILES:
CN(C)c1ccc(C=CC(=O)O)cc1
InChI:
InChI=1S/C11H13NO2/c1-12(2)10-6-3-9(4-7-10)5-8-11(13)14/h3-8H,1-2H3,(H,13,14)
Key Properties
Melting Point
216 °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 | 191.23 g/mol | CAS Common Chemistry |
| 191.22999999999996 g/mol | RDKit | |
| 191.094628656 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC=C(C=C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO2/c1-12(2)10-6-3-9(4-7-10)5-8-11(13)14/h3-8H,1-2H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=CQNPVMCASGWEHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216 °C | CAS Common Chemistry |
| Name | 4-(Dimethylamino)cinnamic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.540000000000006 Ų | RDKit |
| LogP | 1.8504 | RDKit |
| Molar Refractivity | 57.43880000000002 | RDKit |
