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Molecule
3-(2,5-Dihydroxyphenyl)-2-Propenoic Acid
CAS: 636-01-1 · C9H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 636-01-1
- Molecular Formula
- C9H8O4
- Molecular Mass
- 180.16 g/mol
Identifiers
CAS Registry Number
636-01-1
SMILES
O=C(O)C=Cc1cc(O)ccc1O
InChI Key
JXIPYOZBOMUUCA-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5,10-11H,(H,12,13)
Names and Synonyms
- 3-(2,5-Dihydroxyphenyl)-2-Propenoic Acid Systematic Name
- 2-Propenoic acid, 3-(2,5-dihydroxyphenyl)- Synonym
- Cinnamic acid, 2,5-dihydroxy- Synonym
- 3-(2,5-Dihydroxyphenyl)-2-propenoic acid Synonym
- 2,5-Dihydroxycinnamic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.159 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC(O)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O4/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5,10-11H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=JXIPYOZBOMUUCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207 °C | CAS Common Chemistry |
| Name | 3-(2,5-Dihydroxyphenyl)-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 1.1955999999999998 | RDKit |
| 1.1956 | RDKit | |
| Molar Refractivity | 46.441400000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 180.042258736 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 = 180.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O4.
