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Molecule
Boronic Acid, B-Benzo[B]Naphtho[2,3-D]Furan-2-Yl-
CAS: 1627917-17-2 · C16H11BO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1627917-17-2
- Molecular Formula
- C16H11BO3
- Molecular Mass
- 262.073 g/mol
Identifiers
CAS Registry Number
1627917-17-2
SMILES
OB(O)c1ccc2oc3cc4ccccc4cc3c2c1
InChI Key
FGXHNQHUZOHBRS-UHFFFAOYSA-N
InChI
InChI=1S/C16H11BO3/c18-17(19)12-5-6-15-14(9-12)13-7-10-3-1-2-4-11(10)8-16(13)20-15/h1-9,18-19H
Names and Synonyms
- Boronic Acid, B-Benzo[B]Naphtho[2,3-D]Furan-2-Yl- Synonym
- Boronic acid, B-benzo[b]naphtho[2,3-d]furan-2-yl- Synonym
- Benzo[b]naphtho[2,3-d]furan-2-boronic acid Synonym
- Naphtho[2,3-b]benzofuran-2-ylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | OB(O)C=1C=CC=2OC3=CC=4C=CC=CC4C=C3C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H11BO3/c18-17(19)12-5-6-15-14(9-12)13-7-10-3-1-2-4-11(10)8-16(13)20-15/h1-9,18-19H | CAS Common Chemistry |
| InChI Key | InChIKey=FGXHNQHUZOHBRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Boronic acid, B-benzo[b]naphtho[2,3-d]furan-2-yl- | CAS Common Chemistry |
| Molecular Mass | 262.073 g/mol | RDKit |
| 262.080124612 g/mol | RDKit | |
| 263.079 g/mol | chempirical lib | |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 53.6 Ų | RDKit |
| 49.69 Ų | chempirical lib | |
| LogP | 2.4190000000000005 | RDKit |
| 2.419 | RDKit | |
| Molar Refractivity | 81.05160000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 262.07 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 = 262.07 g/mol. Edit any field — others recompute live.
