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2-Methylpropylboronic Acid
CAS: 84110-40-7 | C4H11BO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84110-40-7
Molecular Formula:
C4H11BO2
Molecular Mass:
101.94 g/mol
Names and Synonyms:
2-Methylpropylboronic Acid
Boronic acid, B-(2-methylpropyl)-
Boronic acid, (2-methylpropyl)-
1-Propaneboronic acid, 2-methyl-
B-(2-Methylpropyl)boronic acid
Isobutylboric acid
Isobutyl boronic acid
2-Methylpropylboronic acid
Identifiers:
SMILES:
CC(C)CB(O)O
InChI:
InChI=1S/C4H11BO2/c1-4(2)3-5(6)7/h4,6-7H,3H2,1-2H3
Key Properties
Melting Point
104 °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 | 101.94 g/mol | CAS Common Chemistry |
| 101.94199999999998 g/mol | RDKit | |
| 102.085209992 g/mol | RDKit | |
| Canonical SMILES | OB(O)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H11BO2/c1-4(2)3-5(6)7/h4,6-7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZAZPDOYUCVFPOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104 °C | CAS Common Chemistry |
| Name | 2-Methylpropylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.11519999999999997 | RDKit |
| Molar Refractivity | 29.836599999999983 | RDKit |
