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Molecule
Furan
CAS: 110-00-9 · C4H4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110-00-9
- Molecular Formula
- C4H4O
- Molecular Mass
- 68.08 g/mol
Identifiers
CAS Registry Number
110-00-9
SMILES
c1ccoc1
InChI Key
YLQBMQCUIZJEEH-UHFFFAOYSA-N
InChI
InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H
Names and Synonyms
- Furan Synonym
- Furan Synonym
- Divinylene oxide Synonym
- Oxole Synonym
- Tetrole Synonym
- Furfuran Synonym
- Oxacyclopentadiene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 68.08 g/mol | CAS Common Chemistry |
| 68.07499999999999 g/mol | RDKit | |
| 68.075 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9371 g/cm3 @ 19.4 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Furan | CAS Common Chemistry |
| Canonical SMILES | O1C=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=YLQBMQCUIZJEEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -85.6 °C | CAS Common Chemistry |
| Name | Furan | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 1.2795999999999998 | RDKit |
| 1.2796 | RDKit | |
| Molar Refractivity | 18.708 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 68.026214748 g/mol | RDKit |
| Boiling Point | 31.36 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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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Quick conversion
MW = 68.08 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
