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Molecule
(3-Hydroxymethyl)Phenylboronic Acid
CAS: 87199-15-3 · C7H9BO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87199-15-3
- Molecular Formula
- C7H9BO3
- Molecular Mass
- 151.96 g/mol
Identifiers
CAS Registry Number
87199-15-3
SMILES
OCc1cccc(B(O)O)c1
InChI Key
HGTDLKXUWVKLQX-UHFFFAOYSA-N
InChI
InChI=1S/C7H9BO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9-11H,5H2
Names and Synonyms
- (3-Hydroxymethyl)Phenylboronic Acid Common Name
- Boronic acid, B-[3-(hydroxymethyl)phenyl]- Synonym
- Boronic acid, [3-(hydroxymethyl)phenyl]- Synonym
- B-[3-(Hydroxymethyl)phenyl]boronic acid Synonym
- (m-Hydroxymethyl)phenylboronic acid Synonym
- (3-Hydroxymethyl)phenylboronic acid Synonym
- 3-Hydroxymethylbenzeneboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.96 g/mol | CAS Common Chemistry |
| 151.958 g/mol | RDKit | |
| 152.064474548 g/mol | RDKit | |
| Canonical SMILES | OB(O)C1=CC=CC(=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H9BO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9-11H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HGTDLKXUWVKLQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (3-Hydroxymethyl)phenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | -1.1413000000000004 | RDKit |
| -1.1413 | RDKit | |
| Molar Refractivity | 42.19040000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 151.956 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 151.96 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9BO3.
