HuagongsheHuagongshe Chemistry Print Report · For research reference only
2-(Hydroxymethyl)-5-nitrobenzeneboronic acid dehydrate
6-NITRO-3H-2,1-BENZOXABOROL-1-OL · 1-HYDROXY-6-NITRO-2,1-BENZOXABOROLANE · 6-Nitrobenzo[c][1,2]oxaborol-1(3H)-ol · 1-hydroxy-6-nitro-3H-2,1-benzoxaborole · 2-Hydroxymethyl-5-nitrophenylboronic acid · 1,3-Dihydro-1-hydroxy-6-nitro-2,1-benzoxaborole · 2,1-Benzoxaborole, 1,3-dihydro-1-hydroxy-6-nitro- · 1-hydroxy-6-nitro-3a,7a-dihydro-3H-2,1-benzoxaborole
Identifiers & Physical Properties
| CAS No. | 118803-40-0 |
|---|---|
| Molecular formula | C7H6BNO4 |
| Average molar mass | 178.94 g/mol |
| Monoisotopic mass | 179.0389878 g/mol |
| SMILES | O=[N+]([O-])c1ccc2c(c1)B(O)OC2 |
| InChIKey | GFFKBQCIGADRSN-UHFFFAOYSA-N |
| PubChem CID | 3813634 |
| ChEMBL | CHEMBL4175131 |
| EC No. | 692-708-7 |
| DTXSID | DTXSID90396782 |
Chemical & Physical Properties
| Topological polar surface area | 75.3 |
|---|---|
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 0 |
| Heavy atoms | 13 |
| Formal charge | 0 |
| Complexity | 219 |
| Melting point | 178-181°C |
| Boiling point | 330.6±52.0 °C(Predicted) |
| Density | 1.43±0.1 g/cm3(Predicted) |
| Storage conditions | 2-8°C |
| Solubility | Acetonitrile (Slightly), DMSO (Slightly) |
| pKa (acidity coefficient) | 5.90±0.20(Predicted) |
| Physical state | Solid |
| Color | Light Beige |
| InChI | InChI=1S/C7H6BNO4/c10-8-7-3-6(9(11)12)2-1-5(7)4-13-8/h1-3,10H,4H2 |
| InChIKey | GFFKBQCIGADRSN-UHFFFAOYSA-N |
| SMILES | B1(O)C2=CC([N+]([O-])=O)=CC=C2CO1 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P280a-P304+P340-P305+P351+P338-P405-P501a |
| Customs code | 2931900090 |
Safety & Regulations
| GHS classification | WarningH302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (50%) |
| Customs code | 2931900090 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P280a-P304+P340-P305+P351+P338-P405-P501a |
Applications & Uses
Uses
2-Hydroxymethyl-5-nitrophenylboronic Acid, dehydrated can be used as reactant/reagent for imprinted polymers as protecting groups for regioselective modification of polyfunctional substrates.