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Molecule
4-(Dimethylamino)Cinnamic Acid
CAS: 1552-96-1 · C11H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1552-96-1
- Molecular Formula
- C11H13NO2
- Molecular Mass
- 191.23 g/mol
Identifiers
CAS Registry Number
1552-96-1
SMILES
CN(C)c1ccc(C=CC(=O)O)cc1
InChI Key
CQNPVMCASGWEHM-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-(Dimethylamino)Cinnamic Acid Synonym
- 2-Propenoic acid, 3-[4-(dimethylamino)phenyl]- Synonym
- Cinnamic acid, p-(dimethylamino)- Synonym
- 3-[4-(Dimethylamino)phenyl]-2-propenoic acid Synonym
- p-(Dimethylamino)cinnamic acid Synonym
- 4-(Dimethylamino)cinnamic acid Synonym
- NSC 13673 Synonym
- NSC 638140 Synonym
- 3-(4-Dimethylaminophenyl)acrylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.23 g/mol | CAS Common Chemistry |
| 191.22999999999996 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 |
| 40.54 Ų | RDKit | |
| 40.31 Ų | chempirical lib | |
| LogP | 1.8504 | RDKit |
| Molar Refractivity | 57.43880000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 191.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 191.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO2.
