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Molecule
Phenyl Borate
CAS: 1095-03-0 · C18H15BO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1095-03-0
- Molecular Formula
- C18H15BO3
- Molecular Mass
- 290.13 g/mol
Identifiers
CAS Registry Number
1095-03-0
SMILES
c1ccc(OB(Oc2ccccc2)Oc2ccccc2)cc1
InChI Key
MDCWDBMBZLORER-UHFFFAOYSA-N
InChI
InChI=1S/C18H15BO3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H
Names and Synonyms
- Phenyl Borate Synonym
- Boric acid (H3BO3), triphenyl ester Synonym
- Phenyl borate ((C6H5O)3B) Synonym
- Phenyl borate Synonym
- Triphenyl borate Synonym
- Triphenoxyboron Synonym
- Triphenoxyborane Synonym
- Boron triphenoxide Synonym
- NSC 806 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.13 g/mol | CAS Common Chemistry |
| 290.127 g/mol | RDKit | |
| 290.125 g/mol | chempirical lib | |
| Boiling Point | 141.6-148.0 °C | CAS Common Chemistry |
| Canonical SMILES | O(B(OC=1C=CC=CC1)OC=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H15BO3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H | CAS Common Chemistry |
| InChI Key | InChIKey=MDCWDBMBZLORER-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38-40 °C | CAS Common Chemistry |
| Name | Phenyl borate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 4.208300000000003 | RDKit |
| 4.2083 | RDKit | |
| Molar Refractivity | 86.96400000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 290.11142474 g/mol | RDKit |
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 = 290.13 g/mol. Edit any field — others recompute live.
