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Molecule
B-(6-Hydroxy-2-Naphthalenyl)Boronic Acid
CAS: 173194-95-1 · C10H9BO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 173194-95-1
- Molecular Formula
- C10H9BO3
- Molecular Mass
- 187.99 g/mol
Identifiers
CAS Registry Number
173194-95-1
SMILES
OB(O)c1ccc2cc(O)ccc2c1
InChI Key
SNJANQMHRGSHFN-UHFFFAOYSA-N
InChI
InChI=1S/C10H9BO3/c12-10-4-2-7-5-9(11(13)14)3-1-8(7)6-10/h1-6,12-14H
Names and Synonyms
- B-(6-Hydroxy-2-Naphthalenyl)Boronic Acid Synonym
- Boronic acid, B-(6-hydroxy-2-naphthalenyl)- Synonym
- Boronic acid, (6-hydroxy-2-naphthalenyl)- Synonym
- B-(6-Hydroxy-2-naphthalenyl)boronic acid Synonym
- 6-Hydroxy-2-naphthaleneboronic acid Synonym
- (6-Hydroxynaphthalen-2-yl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.99 g/mol | CAS Common Chemistry |
| 187.99099999999999 g/mol | RDKit | |
| 188.064474548 g/mol | RDKit | |
| 187.991 g/mol | RDKit | |
| Canonical SMILES | OB(O)C1=CC=C2C=C(O)C=CC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9BO3/c12-10-4-2-7-5-9(11(13)14)3-1-8(7)6-10/h1-6,12-14H | CAS Common Chemistry |
| InChI Key | InChIKey=SNJANQMHRGSHFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(6-Hydroxy-2-naphthalenyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | 0.22519999999999973 | RDKit |
| 0.2252 | RDKit | |
| Molar Refractivity | 55.43840000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 187.989 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 187.99 g/mol. Edit any field — others recompute live.
