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B-(5-Formyl-3-Furanyl)Boronic Acid
CAS: 62306-80-3 | C5H5BO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62306-80-3
Molecular Formula:
C5H5BO4
Molecular Weight:
139.90299999999996 g/mol
Names and Synonyms:
B-(5-Formyl-3-Furanyl)Boronic Acid
Boronic acid, B-(5-formyl-3-furanyl)-
Boronic acid, (5-formyl-3-furanyl)-
B-(5-Formyl-3-furanyl)boronic acid
5-Formyl-3-furanboronic acid
2-Formyl-4-furanboronic acid
(5-Formylfuran-3-yl)boronic acid
Identifiers:
SMILES:
O=Cc1cc(B(O)O)co1
InChI:
InChI=1S/C5H5BO4/c7-2-5-1-4(3-10-5)6(8)9/h1-3,8-9H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.90299999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.02808904 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 70.67 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.2281000000000002 | RDKit |
| molecular_mass | 139.90 g/mol | Legacy Database |
| cas-canonical-smile | O=CC=1OC=C(C1)B(O)O None | Legacy Database |
| cas-inchi | InChI=1S/C5H5BO4/c7-2-5-1-4(3-10-5)6(8)9/h1-3,8-9H None | Legacy Database |
| cas-inchi-key | InChIKey=RIBSTTPRQPAXRS-UHFFFAOYSA-N None | Legacy Database |
| cas-name | B-(5-Formyl-3-furanyl)boronic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.921099999999996 | RDKit |
