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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
Names and Synonyms:
Phenyl Borate
Boric acid (H3BO3), triphenyl ester
Phenyl borate ((C6H5O)3B)
Phenyl borate
Triphenyl borate
Triphenoxyboron
Triphenoxyborane
Boron triphenoxide
NSC 806
Identifiers:
SMILES:
c1ccc(OB(Oc2ccccc2)Oc2ccccc2)cc1
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
Key Properties
Boiling Point
141.6-148.0 °C
CAS Common Chemistry
Melting Point
38-40 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.13 g/mol | CAS Common Chemistry |
| 290.127 g/mol | RDKit | |
| 290.11142474 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 86.96400000000003 | RDKit |
