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Molecule
2,2′-(1,4-Phenylene)Bis[5,5-Dimethyl-1,3,2-Dioxaborinane]
CAS: 5565-36-6 · C16H24B2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5565-36-6
- Molecular Formula
- C16H24B2O4
- Molecular Mass
- 301.99 g/mol
Identifiers
CAS Registry Number
5565-36-6
SMILES
CC1(C)COB(c2ccc(B3OCC(C)(C)CO3)cc2)OC1
InChI Key
XDODHEZHZCJSML-UHFFFAOYSA-N
InChI
InChI=1S/C16H24B2O4/c1-15(2)9-19-17(20-10-15)13-5-7-14(8-6-13)18-21-11-16(3,4)12-22-18/h5-8H,9-12H2,1-4H3
Names and Synonyms
- 2,2′-(1,4-Phenylene)Bis[5,5-Dimethyl-1,3,2-Dioxaborinane] Systematic Name
- 1,3,2-Dioxaborinane, 2,2′-(1,4-phenylene)bis[5,5-dimethyl- Synonym
- p-Benzenediboronic acid, cyclic bis(2,2-dimethyltrimethylene) ester Synonym
- 2,2′-(1,4-Phenylene)bis[5,5-dimethyl-1,3,2-dioxaborinane] Synonym
- 1,4-Bis(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.99 g/mol | CAS Common Chemistry |
| 301.988 g/mol | RDKit | |
| 302.186070048 g/mol | RDKit | |
| Canonical SMILES | O1B(OCC(C)(C)C1)C2=CC=C(C=C2)B3OCC(C)(C)CO3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H24B2O4/c1-15(2)9-19-17(20-10-15)13-5-7-14(8-6-13)18-21-11-16(3,4)12-22-18/h5-8H,9-12H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XDODHEZHZCJSML-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2′-(1,4-Phenylene)bis[5,5-dimethyl-1,3,2-dioxaborinane] | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.92 Ų | RDKit |
| LogP | 1.2229999999999994 | RDKit |
| 1.223 | RDKit | |
| Molar Refractivity | 88.58800000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 301.984 g/mol | chempirical lib |
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.
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MW = 301.99 g/mol. Edit any field — others recompute live.
