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Molecule
B-1-Dibenzofuranylboronic Acid
CAS: 162607-19-4 · C12H9BO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 162607-19-4
- Molecular Formula
- C12H9BO3
- Molecular Mass
- 212.01299999999998 g/mol
Identifiers
CAS Registry Number
162607-19-4
SMILES
OB(O)c1cccc2oc3ccccc3c12
InChI Key
JOFBTOVNZIUWPX-UHFFFAOYSA-N
InChI
InChI=1S/C12H9BO3/c14-13(15)9-5-3-7-11-12(9)8-4-1-2-6-10(8)16-11/h1-7,14-15H
Names and Synonyms
- B-1-Dibenzofuranylboronic Acid Common Name
- Boronic acid, B-1-dibenzofuranyl- Synonym
- Boronic acid, 1-dibenzofuranyl- Synonym
- B-1-Dibenzofuranylboronic acid Synonym
- 1-Dibenzofuranylboronic acid Synonym
- 1-Dibenzofuranboronic acid Synonym
- Dibenzo[b,d]furan-1-ylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | OB(O)C=1C=CC=C2OC=3C=CC=CC3C21 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9BO3/c14-13(15)9-5-3-7-11-12(9)8-4-1-2-6-10(8)16-11/h1-7,14-15H | CAS Common Chemistry |
| InChI Key | InChIKey=JOFBTOVNZIUWPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-1-Dibenzofuranylboronic acid | CAS Common Chemistry |
| Molecular Mass | 212.01299999999998 g/mol | RDKit |
| 212.064474548 g/mol | RDKit | |
| 212.013 g/mol | RDKit | |
| 213.019 g/mol | chempirical lib | |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 53.6 Ų | RDKit |
| 49.69 Ų | chempirical lib | |
| LogP | 1.2657999999999996 | RDKit |
| 1.2658 | RDKit | |
| Molar Refractivity | 63.545600000000036 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 212.01 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| 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 = 212.01 g/mol. Edit any field — others recompute live.
