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2,3-Dihydrobenzofuran-5-Ylboronic Acid
CAS: 227305-69-3 | C8H9BO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
227305-69-3
Molecular Formula:
C8H9BO3
Molecular Mass:
163.97 g/mol
Names and Synonyms:
2,3-Dihydrobenzofuran-5-Ylboronic Acid
Boronic acid, B-(2,3-dihydro-5-benzofuranyl)-
Boronic acid, (2,3-dihydro-5-benzofuranyl)-
B-(2,3-Dihydro-5-benzofuranyl)boronic acid
2,3-Dihydrobenzofuran-5-ylboronic acid
2,3-Dihydrobenzo[b]furan-5-boronic acid
(2,3-Dihydrobenzo[b]furan-5-yl)boronic acid
2,3-Dihydro-1-benzofuran-5-ylboronic acid
2,3-Dihydrobenzofuran-5-boronic acid
Identifiers:
SMILES:
OB(O)c1ccc2c(c1)CCO2
InChI:
InChI=1S/C8H9BO3/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-2,5,10-11H,3-4H2
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 | 163.97 g/mol | CAS Common Chemistry |
| 163.96899999999994 g/mol | RDKit | |
| 164.064474548 g/mol | RDKit | |
| Canonical SMILES | OB(O)C1=CC=C2OCCC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BO3/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-2,5,10-11H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZIXLJHSFAMVHPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dihydrobenzofuran-5-ylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | -0.6987000000000003 | RDKit |
| Molar Refractivity | 45.46660000000003 | RDKit |
