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Molecule
Furylacrylic Acid
CAS: 539-47-9 · C7H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 539-47-9
- Molecular Formula
- C7H6O3
- Molecular Mass
- 138.12 g/mol
Identifiers
CAS Registry Number
539-47-9
SMILES
O=C(O)C=Cc1ccco1
InChI Key
ZCJLOOJRNPHKAV-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O3/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H,8,9)
Names and Synonyms
- Furylacrylic Acid Synonym
- 2-Propenoic acid, 3-(2-furanyl)- Synonym
- 2-Furanacrylic acid Synonym
- 3-(2-Furanyl)-2-propenoic acid Synonym
- Furacrylic acid Synonym
- 2-Furalacetic acid Synonym
- Furfurylideneacetic acid Synonym
- 3-(2-Furyl)acrylic acid Synonym
- Furanacrylic acid Synonym
- Furylacrylic acid Synonym
- β-(2-Furyl)acrylic acid Synonym
- FAA Synonym
- 3-(Furan-2-yl)acrylic acid Synonym
- 3-(2-Furyl)propenoic acid Synonym
- 3-(Furan-2-yl)propenoic acid Synonym
- NSC 32626 Synonym
- NSC 4671 Synonym
- 3-(2-Furyl)propenoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.12 g/mol | CAS Common Chemistry |
| 138.12199999999999 g/mol | RDKit | |
| 138.122 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC=1OC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O3/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=ZCJLOOJRNPHKAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143 °C | CAS Common Chemistry |
| Name | Furylacrylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| LogP | 1.3774 | RDKit |
| Molar Refractivity | 35.37780000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 138.031694052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 138.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6O3.
