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Alpha-Furil
CAS: 492-94-4 | C10H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
492-94-4
Molecular Formula:
C10H6O4
Molecular Mass:
190.15 g/mol
Names and Synonyms:
Alpha-Furil
1,2-Ethanedione, 1,2-di-2-furanyl-
Furil
Ethanedione, di-2-furanyl-
1,2-Di-2-furanyl-1,2-ethanedione
Bipyromucyl
α-Furil
2,2′-Furil
Difuranylglyoxal
1,2-Di(2-furyl)ethanedione
NSC 5561
1,2-Di(furan-2-yl)ethane-1,2-dione
1,2-Di-2-furylethane-1,2-dione
Di-2-furanylethanedione
1,2-Di(2-furanyl)-1,2-ethanedione
1,2-Bis(furan-2-yl)ethanedione
1,2-Bis(2-furanyl)-1,2-ethanedione
1,2-Bis(2-furyl)ethanedione
1,2-Bis(2-furyl)-1,2-ethanedione
Identifiers:
SMILES:
O=C(C(=O)c1ccco1)c1ccco1
InChI:
InChI=1S/C10H6O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6H
Key Properties
Melting Point
164 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.15 g/mol | CAS Common Chemistry |
| 190.154 g/mol | RDKit | |
| 190.026608672 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Alpha-Furil | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1OC=CC1)C(=O)C=2OC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=SXPUVBFQXJHYNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164 °C | CAS Common Chemistry |
| Name | Furil | CAS Common Chemistry |
| alpha-Furil | CAS Common Chemistry | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.42 Ų | RDKit |
| LogP | 1.9382 | RDKit |
| Molar Refractivity | 46.07700000000002 | RDKit |
