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2-Cyano-3-(3-Hydroxyphenyl)-2-Propenoic Acid
CAS: 54673-07-3 | C10H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54673-07-3
Molecular Formula:
C10H7NO3
Molecular Mass:
189.17 g/mol
Names and Synonyms:
2-Cyano-3-(3-Hydroxyphenyl)-2-Propenoic Acid
2-Propenoic acid, 2-cyano-3-(3-hydroxyphenyl)-
Cinnamic acid, α-cyano-m-hydroxy-
2-Cyano-3-(3-hydroxyphenyl)-2-propenoic acid
α-Cyano-m-hydroxycinnamic acid
α-Cyano-3-hydroxycinnamic acid
Ethyl α-cyano-3′-hydroxycinnamate
2-Cyano-3-(3-hydroxyphenyl)acrylic acid
Identifiers:
SMILES:
N#CC(=Cc1cccc(O)c1)C(=O)O
InChI:
InChI=1S/C10H7NO3/c11-6-8(10(13)14)4-7-2-1-3-9(12)5-7/h1-5,12H,(H,13,14)
Key Properties
Melting Point
229 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
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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 | 189.17 g/mol | CAS Common Chemistry |
| 189.042593084 g/mol | RDKit | |
| Canonical SMILES | N#CC(=CC=1C=CC=C(O)C1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H7NO3/c11-6-8(10(13)14)4-7-2-1-3-9(12)5-7/h1-5,12H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=HPLNTJVXWMJLNJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229 °C | CAS Common Chemistry |
| Name | 2-Cyano-3-(3-hydroxyphenyl)-2-propenoic 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 |
| Molar Refractivity | 49.33260000000001 | RDKit |
