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Molecule
(3-Methoxyphenyl)Boronic Acid
CAS: 10365-98-7 · C7H9BO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10365-98-7
- Molecular Formula
- C7H9BO3
- Molecular Mass
- 151.96 g/mol
Identifiers
CAS Registry Number
10365-98-7
SMILES
COc1cccc(B(O)O)c1
InChI Key
NLLGFYPSWCMUIV-UHFFFAOYSA-N
InChI
InChI=1S/C7H9BO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5,9-10H,1H3
Names and Synonyms
- (3-Methoxyphenyl)Boronic Acid Synonym
- Boronic acid, B-(3-methoxyphenyl)- Synonym
- Benzeneboronic acid, m-methoxy- Synonym
- Boronic acid, (3-methoxyphenyl)- Synonym
- B-(3-Methoxyphenyl)boronic acid Synonym
- m-Anisylboronic acid Synonym
- m-Methoxybenzeneboronic acid Synonym
- (3-Methoxyphenyl)boronic acid Synonym
- (m-Methoxyphenyl)boronic acid Synonym
- 3-Methoxybenzeneboronic 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)C=1C=CC=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9BO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5,9-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NLLGFYPSWCMUIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-162 °C | CAS Common Chemistry |
| Name | (3-Methoxyphenyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | -0.6250000000000002 | RDKit |
| -0.625 | RDKit | |
| Molar Refractivity | 42.81960000000002 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 151.96 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9BO3.
