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B-(2,4-Dimethylphenyl)Boronic Acid
CAS: 55499-44-0 | C8H11BO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55499-44-0
Molecular Formula:
C8H11BO2
Molecular Weight:
149.986 g/mol
Names and Synonyms:
B-(2,4-Dimethylphenyl)Boronic Acid
2,4-Dimethylbenzeneboronic acid
(2,4-Dimethylphenyl)boronic acid
B-(2,4-Dimethylphenyl)boronic acid
Boronic acid, (2,4-dimethylphenyl)-
Boronic acid, B-(2,4-dimethylphenyl)-
Identifiers:
SMILES:
Cc1ccc(B(O)O)c(C)c1
InChI:
InChI=1S/C8H11BO2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5,10-11H,1-2H3
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 149.99 g/mol | Legacy Database |
cas-canonical-smile | OB(O)C1=CC=C(C=C1C)C None | Legacy Database |
cas-inchi | InChI=1S/C8H11BO2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5,10-11H,1-2H3 None | Legacy Database |
cas-inchi-key | InChIKey=TYONHSPZXLFWKI-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 197-198 °C @ Solvent: Tetrahydrofuran None | Legacy Database |
cas-name | B-(2,4-Dimethylphenyl)boronic acid None | Legacy Database |
LogP | -0.016759999999999997 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 149.986 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 150.08520999200002 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 11 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 40.46 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 45.74160000000002 | RDKit |