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Molecule
2-Cyano-3-(3-Hydroxyphenyl)-2-Propenoic Acid
CAS: 54673-07-3 · C10H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54673-07-3
- Molecular Formula
- C10H7NO3
- Molecular Mass
- 189.17 g/mol
Identifiers
CAS Registry Number
54673-07-3
SMILES
N#CC(=Cc1cccc(O)c1)C(=O)O
InChI Key
HPLNTJVXWMJLNJ-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Cyano-3-(3-Hydroxyphenyl)-2-Propenoic Acid Systematic Name
- 2-Propenoic acid, 2-cyano-3-(3-hydroxyphenyl)- Synonym
- Cinnamic acid, α-cyano-m-hydroxy- Synonym
- 2-Cyano-3-(3-hydroxyphenyl)-2-propenoic acid Synonym
- α-Cyano-m-hydroxycinnamic acid Synonym
- α-Cyano-3-hydroxycinnamic acid Synonym
- Ethyl α-cyano-3′-hydroxycinnamate Synonym
- 2-Cyano-3-(3-hydroxyphenyl)acrylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.17 g/mol | CAS Common Chemistry |
| 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 |
| 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
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200 ppm
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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 = 189.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H7NO3.
