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4-(Dimethylamino)Phenylboronic Acid
CAS: 28611-39-4 | C8H12BNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28611-39-4
Molecular Formula:
C8H12BNO2
Molecular Mass:
165.00 g/mol
Names and Synonyms:
4-(Dimethylamino)Phenylboronic Acid
Boronic acid, B-[4-(dimethylamino)phenyl]-
Benzeneboronic acid, p-(dimethylamino)-
Boronic acid, [4-(dimethylamino)phenyl]-
B-[4-(Dimethylamino)phenyl]boronic acid
4-(Dimethylamino)phenylboronic acid
[4-(Dimethylamino)phenyl]boric acid
4-(N,N-Dimethylamino)phenylboronic acid
4-N,N-Dimethylaminobenzeneboronic acid
4-Dimethylaminobenzeneboronic acid
4-N,N-Dimethylphenylboronic acid
[4-(Dimethylamino)phenyl-1-yl]boronic acid
Identifiers:
SMILES:
CN(C)c1ccc(B(O)O)cc1
InChI:
InChI=1S/C8H12BNO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6,11-12H,1-2H3
Key Properties
Melting Point
243-245 °C (decomp)
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 | 165.00 g/mol | CAS Common Chemistry |
| 165.00099999999998 g/mol | RDKit | |
| 165.096109024 g/mol | RDKit | |
| Canonical SMILES | OB(O)C1=CC=C(C=C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12BNO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6,11-12H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RIIPFHVHLXPMHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 243-245 °C (decomp) | CAS Common Chemistry |
| Name | 4-(Dimethylamino)phenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.7 Ų | RDKit |
| LogP | -0.5676000000000001 | RDKit |
| Molar Refractivity | 50.59460000000003 | RDKit |
