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Molecule
B-(6-Phenyl-4-Dibenzofuranyl)Boronic Acid
CAS: 1010068-85-5 · C18H13BO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1010068-85-5
- Molecular Formula
- C18H13BO3
- Molecular Mass
- 288.11 g/mol
Identifiers
CAS Registry Number
1010068-85-5
SMILES
OB(O)c1cccc2c1oc1c(-c3ccccc3)cccc12
InChI Key
UYZXLKMREZFZPU-UHFFFAOYSA-N
InChI
InChI=1S/C18H13BO3/c20-19(21)16-11-5-10-15-14-9-4-8-13(17(14)22-18(15)16)12-6-2-1-3-7-12/h1-11,20-21H
Names and Synonyms
- B-(6-Phenyl-4-Dibenzofuranyl)Boronic Acid Synonym
- Boronic acid, B-(6-phenyl-4-dibenzofuranyl)- Synonym
- B-(6-Phenyl-4-dibenzofuranyl)boronic acid Synonym
- (6-Phenyldibenzo[b,d]furan-4-yl)boronic acid Synonym
- 6-Phenyldibenzofuran-4-boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.11 g/mol | CAS Common Chemistry |
| 288.111 g/mol | RDKit | |
| 289.117 g/mol | chempirical lib | |
| Canonical SMILES | OB(O)C=1C=CC=C2C1OC3=C(C=CC=C32)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C18H13BO3/c20-19(21)16-11-5-10-15-14-9-4-8-13(17(14)22-18(15)16)12-6-2-1-3-7-12/h1-11,20-21H | CAS Common Chemistry |
| InChI Key | InChIKey=UYZXLKMREZFZPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(6-Phenyl-4-dibenzofuranyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 53.6 Ų | RDKit |
| 49.69 Ų | chempirical lib | |
| LogP | 2.9328000000000003 | RDKit |
| 2.9328 | RDKit | |
| Molar Refractivity | 88.98160000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 288.095774676 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 288.11 g/mol. Edit any field — others recompute live.
