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(3-Hydroxymethyl)Phenylboronic Acid
CAS: 87199-15-3 | C7H9BO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87199-15-3
Molecular Formula:
C7H9BO3
Molecular Weight:
151.958 g/mol
Names and Synonyms:
(3-Hydroxymethyl)Phenylboronic Acid
3-Hydroxymethylbenzeneboronic acid
(3-Hydroxymethyl)phenylboronic acid
(m-Hydroxymethyl)phenylboronic acid
B-[3-(Hydroxymethyl)phenyl]boronic acid
Boronic acid, [3-(hydroxymethyl)phenyl]-
Boronic acid, B-[3-(hydroxymethyl)phenyl]-
Identifiers:
SMILES:
OCc1cccc(B(O)O)c1
InChI:
InChI=1S/C7H9BO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9-11H,5H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.96 g/mol | Legacy Database |
| cas-canonical-smile | OB(O)C1=CC=CC(=C1)CO | Legacy Database | |
| cas-inchi | InChI=1S/C7H9BO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9-11H,5H2 | Legacy Database | |
| cas-inchi-key | InChIKey=HGTDLKXUWVKLQX-UHFFFAOYSA-N | Legacy Database | |
| cas-name | (3-Hydroxymethyl)phenylboronic acid | Legacy Database | |
| LogP | -1.1413000000000004 | RDKit | |
| Molecular | Molecular Weight | 151.958 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.064474548 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 60.69 Ų | RDKit |
| Molar | Molar Refractivity | 42.19040000000002 | RDKit |
