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3-Furanacrylic Acid
CAS: 39244-10-5 | C7H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39244-10-5
Molecular Formula:
C7H6O3
Molecular Mass:
138.12 g/mol
Names and Synonyms:
3-Furanacrylic Acid
2-Propenoic acid, 3-(3-furanyl)-
3-Furanacrylic acid
3-(3-Furanyl)-2-propenoic acid
3-(3-Furyl)acrylic acid
3-Furylacrylic acid
3-(3-Furyl)-2-propenoic acid
3-Furan-3-yl-acrylic acid
Identifiers:
SMILES:
O=C(O)C=Cc1ccoc1
InChI:
InChI=1S/C7H6O3/c8-7(9)2-1-6-3-4-10-5-6/h1-5H,(H,8,9)
Key Properties
Melting Point
153-155 °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 | 138.12 g/mol | CAS Common Chemistry |
| 138.12199999999999 g/mol | RDKit | |
| 138.031694052 g/mol | RDKit | |
| 138.122 g/mol | RDKit | |
| 169.045 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=CC1=COC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O3/c8-7(9)2-1-6-3-4-10-5-6/h1-5H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=JHAPZUDWRRBZHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153-155 °C | CAS Common Chemistry |
| Name | 3-Furanacrylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| 9 | chempirical lib | |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| 0 | chempirical lib | |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| 37.3 Ų | chempirical lib | |
| LogP | 1.3774 | RDKit |
| 0.75 | chempirical lib | |
| Molar Refractivity | 35.37780000000001 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| 0.17 | chempirical lib |
Related Molecules
Other compounds with formula C7H6O3
