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Molecule
1-Naphthylboronic Acid
CAS: 13922-41-3 · C10H9BO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13922-41-3
- Molecular Formula
- C10H9BO2
- Molecular Mass
- 171.992 g/mol
Identifiers
CAS Registry Number
13922-41-3
SMILES
OB(O)c1cccc2ccccc12
InChI Key
HUMMCEUVDBVXTQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H9BO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,12-13H
Names and Synonyms
- 1-Naphthylboronic Acid Systematic Name
- Boronic acid, B-1-naphthalenyl- Synonym
- 1-Naphthaleneboronic acid Synonym
- Boronic acid, 1-naphthalenyl- Synonym
- B-1-Naphthalenylboronic acid Synonym
- α-Naphthaleneboronic acid Synonym
- 1-Naphthylboronic acid Synonym
- 1-Naphthylboric acid Synonym
- (1-Naphthalenyl)boronic acid Synonym
- NSC 78936 Synonym
- α-Naphthylboronic acid Synonym
- (Naphthalen-1-yl)boronic acid Synonym
- (1-Naphthalyl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | OB(O)C1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9BO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,12-13H | CAS Common Chemistry |
| InChI Key | InChIKey=HUMMCEUVDBVXTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202 °C | CAS Common Chemistry |
| Name | 1-Naphthylboronic acid | CAS Common Chemistry |
| Molecular Mass | 171.992 g/mol | RDKit |
| 172.069559928 g/mol | RDKit | |
| 171.99 g/mol | chempirical lib | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.5195999999999997 | RDKit |
| 0.5196 | RDKit | |
| Molar Refractivity | 53.77360000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 171.99 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 = 171.99 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9BO2.
