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B-(4-Butoxyphenyl)Boronic Acid
CAS: 105365-51-3 | C10H15BO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105365-51-3
Molecular Formula:
C10H15BO3
Molecular Mass:
194.04 g/mol
Names and Synonyms:
B-(4-Butoxyphenyl)Boronic Acid
Boronic acid, B-(4-butoxyphenyl)-
Boronic acid, (4-butoxyphenyl)-
B-(4-Butoxyphenyl)boronic acid
4-Butoxyphenylboronic acid
Identifiers:
SMILES:
CCCCOc1ccc(B(O)O)cc1
InChI:
InChI=1S/C10H15BO3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7,12-13H,2-3,8H2,1H3
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 | 194.04 g/mol | CAS Common Chemistry |
| 194.039 g/mol | RDKit | |
| 194.11142474 g/mol | RDKit | |
| Canonical SMILES | OB(O)C1=CC=C(OCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H15BO3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7,12-13H,2-3,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QUPFQMXWFNJUNJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(4-Butoxyphenyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 0.5452999999999999 | RDKit |
| Molar Refractivity | 56.670600000000036 | RDKit |
