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Α-Cyanocinnamic Acid
CAS: 1011-92-3 | C10H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1011-92-3
Molecular Formula:
C10H7NO2
Molecular Mass:
173.17 g/mol
Names and Synonyms:
Α-Cyanocinnamic Acid
2-Propenoic acid, 2-cyano-3-phenyl-
Cinnamic acid, α-cyano-
2-Cyano-3-phenyl-2-propenoic acid
α-Cyanocinnamic acid
α-Cyano-β-phenylacrylic acid
2-Cyanocinnamic acid
2-Cyano-3-phenylacrylic acid
NSC 298
3-Phenyl-2-cyano-2-propenoic acid
Benzylidene ethylcyanoacetane
Identifiers:
SMILES:
N#CC(=Cc1ccccc1)C(=O)O
InChI:
InChI=1S/C10H7NO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-6H,(H,12,13)
Key Properties
Melting Point
179-180 °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 | 173.17 g/mol | CAS Common Chemistry |
| 173.17099999999996 g/mol | RDKit | |
| 173.047678464 g/mol | RDKit | |
| Canonical SMILES | N#CC(=CC=1C=CC=CC1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H7NO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-6H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=CDUQMGQIHYISOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179-180 °C | CAS Common Chemistry |
| Name | α-Cyanocinnamic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.09 Ų | RDKit |
| LogP | 1.6781799999999996 | RDKit |
| Molar Refractivity | 47.667800000000014 | RDKit |
