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Molecule
Dibenzofuran
CAS: 132-64-9 · C12H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 132-64-9
- Molecular Formula
- C12H8O
- Molecular Mass
- 168.19 g/mol
Identifiers
CAS Registry Number
132-64-9
SMILES
c1ccc2c(c1)oc1ccccc12
InChI Key
TXCDCPKCNAJMEE-UHFFFAOYSA-N
InChI
InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
Names and Synonyms
- Dibenzofuran Common Name
- Dibenzofuran Synonym
- 2,2′-Biphenylene oxide Synonym
- 2,2′-Biphenylylene oxide Synonym
- Dibenzo[b,d]furan Synonym
- Diphenylene oxide Synonym
- [1,1′-Biphenyl]-2,2′-diyl oxide Synonym
- NSC 1245 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.19 g/mol | CAS Common Chemistry |
| 168.195 g/mol | RDKit | |
| 169.203 g/mol | chempirical lib | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0886 g/cm3 @ 99 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dibenzofuran | CAS Common Chemistry |
| Canonical SMILES | O1C=2C=CC=CC2C=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=TXCDCPKCNAJMEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86.5 °C | CAS Common Chemistry |
| Name | Dibenzofuran | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 3.586000000000001 | RDKit |
| 3.586 | RDKit | |
| Molar Refractivity | 53.72000000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 168.057514876 g/mol | RDKit |
| Boiling Point | 287 °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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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 = 168.19 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
