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Molecule
B-(5-Formyl-3-Furanyl)Boronic Acid
CAS: 62306-80-3 · C5H5BO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62306-80-3
- Molecular Formula
- C5H5BO4
- Molecular Mass
- 139.90299999999996 g/mol
Identifiers
CAS Registry Number
62306-80-3
SMILES
O=Cc1cc(B(O)O)co1
InChI Key
RIBSTTPRQPAXRS-UHFFFAOYSA-N
InChI
InChI=1S/C5H5BO4/c7-2-5-1-4(3-10-5)6(8)9/h1-3,8-9H
Names and Synonyms
- B-(5-Formyl-3-Furanyl)Boronic Acid Synonym
- Boronic acid, B-(5-formyl-3-furanyl)- Synonym
- Boronic acid, (5-formyl-3-furanyl)- Synonym
- B-(5-Formyl-3-furanyl)boronic acid Synonym
- 5-Formyl-3-furanboronic acid Synonym
- 2-Formyl-4-furanboronic acid Synonym
- (5-Formylfuran-3-yl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O=CC=1OC=C(C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H5BO4/c7-2-5-1-4(3-10-5)6(8)9/h1-3,8-9H | CAS Common Chemistry |
| InChI Key | InChIKey=RIBSTTPRQPAXRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(5-Formyl-3-furanyl)boronic acid | CAS Common Chemistry |
| Molecular Mass | 139.90299999999996 g/mol | RDKit |
| 140.02808904 g/mol | RDKit | |
| 139.903 g/mol | RDKit | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.67 Ų | RDKit |
| LogP | -1.2281000000000002 | RDKit |
| -1.2281 | RDKit | |
| Molar Refractivity | 33.921099999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 139.90 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 139.90 g/mol. Edit any field — others recompute live.
