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Furoin
CAS: 552-86-3 | C10H8O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
552-86-3
Molecular Formula:
C10H8O4
Molecular Mass:
192.17 g/mol
Names and Synonyms:
Furoin
Ethanone, 1,2-di-2-furanyl-2-hydroxy-
Furoin
1,2-Di-2-furanyl-2-hydroxyethanone
α-Furoin
1,2-Bis(2-furyl)-2-hydroxyethanone
2-Furyl(hydroxy)methyl 2-furyl ketone
NSC 18522
NSC 6105
(±)-Furoin
2-Hydroxy-1,2-di-2-furanyl-ethanone
1,2-Di(2-furyl)-2-hydroxyethanone
1,2-Bis(furan-2-yl)-2-hydroxyethanone
1,2-Bis(furan-2-yl)-2-hydroxyethan-1-one
1,2-Di(2-furyl)-2-hydroxyethan-1-one
Identifiers:
SMILES:
O=C(c1ccco1)C(O)c1ccco1
InChI:
InChI=1S/C10H8O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6,9,11H
Key Properties
Melting Point
39-138 °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 |
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.17 g/mol | CAS Common Chemistry |
| 192.042258736 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Furoin | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1OC=CC1)C(O)C=2OC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6,9,11H | CAS Common Chemistry |
| InChI Key | InChIKey=MIJRFWVFNKQQDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39-138 °C | CAS Common Chemistry |
| Name | Furoin | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.58 Ų | RDKit |
| LogP | 1.7889 | RDKit |
| Molar Refractivity | 46.70630000000002 | RDKit |
