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B-4-Phenoxathiinylboronic Acid
CAS: 100124-07-0 | C12H9BO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100124-07-0
Molecular Formula:
C12H9BO3S
Molecular Mass:
244.08 g/mol
Names and Synonyms:
B-4-Phenoxathiinylboronic Acid
Boronic acid, B-4-phenoxathiinyl-
4-Phenoxathiinboronic acid
Boronic acid, 4-phenoxathiinyl-
B-4-Phenoxathiinylboronic acid
Phenoxathiin-4-ylboronic acid
Identifiers:
SMILES:
OB(O)c1cccc2c1Oc1ccccc1S2
InChI:
InChI=1S/C12H9BO3S/c14-13(15)8-4-3-7-11-12(8)16-9-5-1-2-6-10(9)17-11/h1-7,14-15H
Key Properties
Melting Point
156.8-157 °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 | 244.08 g/mol | CAS Common Chemistry |
| 244.07999999999998 g/mol | RDKit | |
| 244.036545548 g/mol | RDKit | |
| Canonical SMILES | OB(O)C=1C=CC=C2SC=3C=CC=CC3OC21 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9BO3S/c14-13(15)8-4-3-7-11-12(8)16-9-5-1-2-6-10(9)17-11/h1-7,14-15H | CAS Common Chemistry |
| InChI Key | InChIKey=IIENVBUXFRSCLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156.8-157 °C | CAS Common Chemistry |
| Name | B-4-Phenoxathiinylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 1.6232999999999995 | RDKit |
| Molar Refractivity | 66.90660000000003 | RDKit |
