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Molecule
Α-Cyano-4-Hydroxycinnamic Acid
CAS: 28166-41-8 · C10H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 28166-41-8
- Molecular Formula
- C10H7NO3
- Molecular Mass
- 189.17 g/mol
Identifiers
CAS Registry Number
28166-41-8
SMILES
N#CC(=Cc1ccc(O)cc1)C(=O)O
InChI Key
AFVLVVWMAFSXCK-UHFFFAOYSA-N
InChI
InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)
Names and Synonyms
- Α-Cyano-4-Hydroxycinnamic Acid Common Name
- 2-Propenoic acid, 2-cyano-3-(4-hydroxyphenyl)- Synonym
- NSC 173138 Synonym
- Cinnamic acid, α-cyano-p-hydroxy- Synonym
- 2-Cyano-3-(4-hydroxyphenyl)-2-propenoic acid Synonym
- α-Cyano-4-hydroxycinnamic acid Synonym
- 4-Hydroxy-α-cyanocinnamic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.17 g/mol | CAS Common Chemistry |
| Wikipedia Url | https://en.wikipedia.org/wiki/%CE%91-Cyano-4-hydroxycinnamic_acid | CAS Common Chemistry |
| Canonical SMILES | N#CC(=CC1=CC=C(O)C=C1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=AFVLVVWMAFSXCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 244 °C | CAS Common Chemistry |
| Name | α-Cyano-4-hydroxycinnamic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.32 Ų | RDKit |
| LogP | 1.3837799999999998 | RDKit |
| 1.3838 | RDKit | |
| Molar Refractivity | 49.33260000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 189.17 g/mol. Edit any field — others recompute live.
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