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B-[6-(1-Methylethoxy)-3-Pyridinyl]Boronic Acid
CAS: 870521-30-5 | C8H12BNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
870521-30-5
Molecular Formula:
C8H12BNO3
Molecular Mass:
181.00 g/mol
Names and Synonyms:
B-[6-(1-Methylethoxy)-3-Pyridinyl]Boronic Acid
Boronic acid, B-[6-(1-methylethoxy)-3-pyridinyl]-
Boronic acid, [6-(1-methylethoxy)-3-pyridinyl]-
B-[6-(1-Methylethoxy)-3-pyridinyl]boronic acid
(6-Isopropoxypyridin-3-yl)boronic acid
(6-Isopropoxy-3-pyridyl)boronic acid
2-Isopropoxypyridine-5-boronic acid
(6-Propan-2-yloxypyridin-3-yl)boronic acid
Identifiers:
SMILES:
CC(C)Oc1ccc(B(O)O)cn1
InChI:
InChI=1S/C8H12BNO3/c1-6(2)13-8-4-3-7(5-10-8)9(11)12/h3-6,11-12H,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 |
|---|
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 | 181.00 g/mol | CAS Common Chemistry |
| 181.0 g/mol | RDKit | |
| 181.091023644 g/mol | RDKit | |
| Canonical SMILES | OB(O)C1=CN=C(OC(C)C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12BNO3/c1-6(2)13-8-4-3-7(5-10-8)9(11)12/h3-6,11-12H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SGEOBUJTURUUJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-[6-(1-Methylethoxy)-3-pyridinyl]boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.58 Ų | RDKit |
| LogP | -0.45140000000000013 | RDKit |
| Molar Refractivity | 49.82660000000003 | RDKit |
