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Molecule
B-4-Phenoxathiinylboronic Acid
CAS: 100124-07-0 · C12H9BO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100124-07-0
- Molecular Formula
- C12H9BO3S
- Molecular Mass
- 244.08 g/mol
Identifiers
CAS Registry Number
100124-07-0
SMILES
OB(O)c1cccc2c1Oc1ccccc1S2
InChI Key
IIENVBUXFRSCLM-UHFFFAOYSA-N
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
Names and Synonyms
- B-4-Phenoxathiinylboronic Acid Common Name
- Boronic acid, B-4-phenoxathiinyl- Synonym
- 4-Phenoxathiinboronic acid Synonym
- Boronic acid, 4-phenoxathiinyl- Synonym
- B-4-Phenoxathiinylboronic acid Synonym
- Phenoxathiin-4-ylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.08 g/mol | CAS Common Chemistry |
| 244.07999999999998 g/mol | RDKit | |
| 244.071 g/mol | chempirical lib | |
| 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 |
| 1.6233 | RDKit | |
| Molar Refractivity | 66.90660000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 244.036545548 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 = 244.08 g/mol. Edit any field — others recompute live.
