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B-[4-(Hexyloxy)Phenyl]Boronic Acid
CAS: 121219-08-7 | C12H19BO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
121219-08-7
Molecular Formula:
C12H19BO3
Molecular Mass:
222.09 g/mol
Names and Synonyms:
B-[4-(Hexyloxy)Phenyl]Boronic Acid
Boronic acid, B-[4-(hexyloxy)phenyl]-
Boronic acid, [4-(hexyloxy)phenyl]-
B-[4-(Hexyloxy)phenyl]boronic acid
(4-Hexyloxyphenyl)boronic acid
4-Hexyloxybenzeneboronic acid
p-Hexyloxyphenylboronic acid
Para-hexyloxyphenylboronic acid
4-(n-Hexyl-1-oxy)phenylboronic acid
(4-Hexoxyphenyl)boronic acid
Identifiers:
SMILES:
CCCCCCOc1ccc(B(O)O)cc1
InChI:
InChI=1S/C12H19BO3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9,14-15H,2-5,10H2,1H3
Key Properties
Melting Point
89-91 °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 | 222.09 g/mol | CAS Common Chemistry |
| 222.09300000000002 g/mol | RDKit | |
| 222.142724868 g/mol | RDKit | |
| Canonical SMILES | OB(O)C1=CC=C(OCCCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H19BO3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9,14-15H,2-5,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XYNVLFGOOWUKQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-91 °C | CAS Common Chemistry |
| Name | B-[4-(Hexyloxy)phenyl]boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 1.3255 | RDKit |
| Molar Refractivity | 65.90460000000004 | RDKit |
