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Molecule
Tavaborole
CAS: 174671-46-6 · C7H6BFO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 174671-46-6
- Molecular Formula
- C7H6BFO2
- Molecular Mass
- 151.933 g/mol
Identifiers
CAS Registry Number
174671-46-6
SMILES
OB1OCc2cc(F)ccc21
InChI Key
LFQDNHWZDQTITF-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BFO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2
Names and Synonyms
- Tavaborole Synonym
- 2,1-Benzoxaborole, 5-fluoro-1,3-dihydro-1-hydroxy- Synonym
- 5-Fluoro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole Synonym
- AN 2690 Synonym
- 5-Fluoro-1,3-dihydro-2,1-benzoxaborol-1-ol Synonym
- Tavaborole Synonym
- AN 2729 Synonym
- Kerydin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| 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 |
| Molecular Mass | 151.933 g/mol | RDKit |
| 152.044488052 g/mol | RDKit | |
| 151.931 g/mol | chempirical lib | |
| 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 |
| 0.0434 | RDKit | |
| Molar Refractivity | 38.79580000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 151.93 g/mol | CAS Common Chemistry |
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 = 151.93 g/mol. Edit any field — others recompute live.
