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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 Weight:
151.933 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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.93 g/mol | Legacy Database |
| cas-canonical-smile | FC1=CC=C2B(O)OCC2=C1 | Legacy Database | |
| cas-inchi | InChI=1S/C7H6BFO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2 | Legacy Database | |
| cas-inchi-key | InChIKey=LFQDNHWZDQTITF-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 118-120 °C | Legacy Database | |
| cas-name | Tavaborole | Legacy Database | |
| LogP | 0.043399999999999994 | RDKit | |
| Molecular | Molecular Weight | 151.933 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.044488052 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 29.46 Ų | RDKit |
| Molar | Molar Refractivity | 38.79580000000002 | RDKit |
