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Molecule
3-Nitrophenylboronic Acid
CAS: 13331-27-6 · C6H6BNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13331-27-6
- Molecular Formula
- C6H6BNO4
- Molecular Mass
- 166.93 g/mol
Identifiers
CAS Registry Number
13331-27-6
SMILES
O=[N+]([O-])c1cccc(B(O)O)c1
InChI Key
ZNRGSYUVFVNSAW-UHFFFAOYSA-N
InChI
InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H
Names and Synonyms
- 3-Nitrophenylboronic Acid Synonym
- Boronic acid, B-(3-nitrophenyl)- Synonym
- Benzeneboronic acid, m-nitro- Synonym
- Boronic acid, (3-nitrophenyl)- Synonym
- B-(3-Nitrophenyl)boronic acid Synonym
- m-Nitrobenzeneboronic acid Synonym
- 3-Nitrobenzeneboronic acid Synonym
- m-Nitrophenylboronic acid Synonym
- 3-Nitrophenylboronic acid Synonym
- NSC 401539 Synonym
- NSC 59739 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.93 g/mol | CAS Common Chemistry |
| 166.929 g/mol | RDKit | |
| 167.038988072 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=C(C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H | CAS Common Chemistry |
| InChI Key | InChIKey=ZNRGSYUVFVNSAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 282-286 °C | CAS Common Chemistry |
| Name | 3-Nitrophenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.60000000000001 Ų | RDKit |
| 83.6 Ų | RDKit | |
| 78.76 Ų | chempirical lib | |
| LogP | -0.7254 | RDKit |
| Molar Refractivity | 42.92200000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 166.927 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 166.93 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6BNO4.
