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Phenylboronic Acid
CAS: 98-80-6 | C6H7BO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-80-6
Molecular Formula:
C6H7BO2
Molecular Mass:
121.93 g/mol
Names and Synonyms:
Phenylboronic Acid
Boronic acid, B-phenyl-
Benzeneboronic acid
Boronic acid, phenyl-
Boric acid, phenyl-
B-Phenylboronic acid
Phenylboronic acid
Dihydroxyphenylborane
Phenyldihydroxyborane
NSC 66487
Identifiers:
SMILES:
OB(O)c1ccccc1
InChI:
InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H
Key Properties
Melting Point
219 °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 | 121.93 g/mol | CAS Common Chemistry |
| 121.93199999999996 g/mol | RDKit | |
| 122.05390986399999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenylboronic_acid | CAS Common Chemistry |
| Canonical SMILES | OB(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H | CAS Common Chemistry |
| InChI Key | InChIKey=HXITXNWTGFUOAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 219 °C | CAS Common Chemistry |
| Name | Phenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | -0.6336000000000004 | RDKit |
| Molar Refractivity | 36.267600000000016 | RDKit |
