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Molecule
(3,5-Dimethylphenyl)Boronic Acid
CAS: 172975-69-8 · C8H11BO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 172975-69-8
- Molecular Formula
- C8H11BO2
- Molecular Mass
- 149.99 g/mol
Identifiers
CAS Registry Number
172975-69-8
SMILES
Cc1cc(C)cc(B(O)O)c1
InChI Key
DJGHSJBYKIQHIK-UHFFFAOYSA-N
InChI
InChI=1S/C8H11BO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5,10-11H,1-2H3
Names and Synonyms
- (3,5-Dimethylphenyl)Boronic Acid Synonym
- Boronic acid, B-(3,5-dimethylphenyl)- Synonym
- Boronic acid, (3,5-dimethylphenyl)- Synonym
- B-(3,5-Dimethylphenyl)boronic acid Synonym
- (3,5-Dimethylphenyl)boronic acid Synonym
- (3,5-Dimethylphenyl)dihydroxyborane Synonym
- 3,5-Dimethylbenzeneboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.99 g/mol | CAS Common Chemistry |
| 149.986 g/mol | RDKit | |
| 150.08520999200002 g/mol | RDKit | |
| Canonical SMILES | OB(O)C=1C=C(C=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11BO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5,10-11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DJGHSJBYKIQHIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-132 °C | CAS Common Chemistry |
| Name | (3,5-Dimethylphenyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | -0.016759999999999997 | RDKit |
| -0.0168 | RDKit | |
| Molar Refractivity | 45.74160000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 149.984 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 149.99 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11BO2.
