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Molecule
B-(2-Aminophenyl)Boronic Acid
CAS: 5570-18-3 · C6H8BNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5570-18-3
- Molecular Formula
- C6H8BNO2
- Molecular Mass
- 136.95 g/mol
Identifiers
CAS Registry Number
5570-18-3
SMILES
Nc1ccccc1B(O)O
InChI Key
DIRRKLFMHQUJCM-UHFFFAOYSA-N
InChI
InChI=1S/C6H8BNO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,9-10H,8H2
Names and Synonyms
- B-(2-Aminophenyl)Boronic Acid Synonym
- Boronic acid, B-(2-aminophenyl)- Synonym
- Benzeneboronic acid, o-amino- Synonym
- Boronic acid, (2-aminophenyl)- Synonym
- B-(2-Aminophenyl)boronic acid Synonym
- 2-Aminobenzeneboronic acid Synonym
- 2-Aminophenylboronic acid Synonym
- o-Aminophenylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.95 g/mol | CAS Common Chemistry |
| 136.947 g/mol | RDKit | |
| 137.064808896 g/mol | RDKit | |
| Canonical SMILES | OB(O)C=1C=CC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8BNO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,9-10H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DIRRKLFMHQUJCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-176 °C | CAS Common Chemistry |
| Name | B-(2-Aminophenyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.48 Ų | RDKit |
| LogP | -1.0514000000000001 | RDKit |
| -1.0514 | RDKit | |
| Molar Refractivity | 40.68000000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 136.945 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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 = 136.95 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8BNO2.
