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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 Weight:
138.12199999999999 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)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.12199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.031694052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 50.44 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.3774 | RDKit |
| molecular_mass | 138.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C=CC1=COC=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H6O3/c8-7(9)2-1-6-3-4-10-5-6/h1-5H,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=JHAPZUDWRRBZHZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 153-155 °C None | Legacy Database |
| cas-name | 3-Furanacrylic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.37780000000001 | RDKit |
