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Tavaborole
CAS: 174671-46-6 | C7H6BFO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
174671-46-6
Molecular Formula:
C7H6BFO2
Molecular Mass:
151.93 g/mol
Names and Synonyms:
Tavaborole
2,1-Benzoxaborole, 5-fluoro-1,3-dihydro-1-hydroxy-
5-Fluoro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole
AN 2690
5-Fluoro-1,3-dihydro-2,1-benzoxaborol-1-ol
Tavaborole
AN 2729
Kerydin
Identifiers:
SMILES:
OB1OCc2cc(F)ccc21
InChI:
InChI=1S/C7H6BFO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2
Key Properties
Melting Point
118-120 °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 | 151.93 g/mol | CAS Common Chemistry |
| 151.933 g/mol | RDKit | |
| 152.044488052 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C2B(O)OCC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BFO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LFQDNHWZDQTITF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-120 °C | CAS Common Chemistry |
| Name | Tavaborole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 0.043399999999999994 | RDKit |
| Molar Refractivity | 38.79580000000002 | RDKit |
