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1-Naphthylboronic Acid
CAS: 13922-41-3 | C10H9BO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13922-41-3
Molecular Formula:
C10H9BO2
Molecular Mass:
171.99 g/mol
Names and Synonyms:
1-Naphthylboronic Acid
Boronic acid, B-1-naphthalenyl-
1-Naphthaleneboronic acid
Boronic acid, 1-naphthalenyl-
B-1-Naphthalenylboronic acid
α-Naphthaleneboronic acid
1-Naphthylboronic acid
1-Naphthylboric acid
(1-Naphthalenyl)boronic acid
NSC 78936
α-Naphthylboronic acid
(Naphthalen-1-yl)boronic acid
(1-Naphthalyl)boronic acid
Identifiers:
SMILES:
OB(O)c1cccc2ccccc12
InChI:
InChI=1S/C10H9BO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,12-13H
Key Properties
Melting Point
202 °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 | 171.99 g/mol | CAS Common Chemistry |
| 171.992 g/mol | RDKit | |
| 172.069559928 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 53.77360000000003 | RDKit |
