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Molecule
4-(Dimethylamino)Phenylboronic Acid
CAS: 28611-39-4 · C8H12BNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28611-39-4
- Molecular Formula
- C8H12BNO2
- Molecular Mass
- 165.00 g/mol
Identifiers
CAS Registry Number
28611-39-4
SMILES
CN(C)c1ccc(B(O)O)cc1
InChI Key
RIIPFHVHLXPMHQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H12BNO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6,11-12H,1-2H3
Names and Synonyms
- 4-(Dimethylamino)Phenylboronic Acid Systematic Name
- Boronic acid, B-[4-(dimethylamino)phenyl]- Synonym
- Benzeneboronic acid, p-(dimethylamino)- Synonym
- Boronic acid, [4-(dimethylamino)phenyl]- Synonym
- B-[4-(Dimethylamino)phenyl]boronic acid Synonym
- 4-(Dimethylamino)phenylboronic acid Synonym
- [4-(Dimethylamino)phenyl]boric acid Synonym
- 4-(N,N-Dimethylamino)phenylboronic acid Synonym
- 4-N,N-Dimethylaminobenzeneboronic acid Synonym
- 4-Dimethylaminobenzeneboronic acid Synonym
- 4-N,N-Dimethylphenylboronic acid Synonym
- [4-(Dimethylamino)phenyl-1-yl]boronic acid Synonym
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 | |
| 165.001 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 |
| 43.47 Ų | chempirical lib | |
| LogP | -0.5676000000000001 | RDKit |
| -0.5676 | RDKit | |
| Molar Refractivity | 50.59460000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 164.999 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
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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 = 165.00 g/mol. Edit any field — others recompute live.
