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Furan
CAS: 110-00-9 | C4H4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-00-9
Molecular Formula:
C4H4O
Molecular Weight:
68.07499999999999 g/mol
Names and Synonyms:
Furan
Synonym
Furan
Synonym
Divinylene oxide
Synonym
Oxole
Synonym
Tetrole
Synonym
Furfuran
Synonym
Oxacyclopentadiene
Synonym
Identifiers:
SMILES:
c1ccoc1
InChI:
InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 68.08 g/mol | Legacy Database |
| density | 0.94 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Furan None | Legacy Database |
| cas-boiling-point | 31.36 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O1C=CC=C1 None | Legacy Database |
| cas-density | 0.9371 g/cm3 @ Temp: 19.4 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=YLQBMQCUIZJEEH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -85.6 °C None | Legacy Database |
| cas-name | Furan None | Legacy Database |
| wikipedia-name | Furan None | Legacy Database |
| LogP | 1.2795999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 68.07499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 68.026214748 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 13.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 18.708 | RDKit |