HuagongsheHuagongshe Chemistry Print Report · For research reference only
Nicotinic anhydride
Ai3-15770 · Einecs 240-860-6 · nicotinic anhydride · Nikosamine impurity 1 · Bisnicotinic anhydride · 3-Pyridinecarboxylic Anhydride · 3-PyridinecarboxylicAnhydride>3-Pyridinecarboxylic acid, anhydride · nicotinic anhydride ISO 9001：2015 REACH
Identifiers & Physical Properties
| CAS No. | 16837-38-0 |
|---|---|
| Molecular formula | C12H8N2O3 |
| Average molar mass | 228.2 g/mol |
| Monoisotopic mass | 228.05349212 g/mol |
| SMILES | O=C(OC(=O)c1cccnc1)c1cccnc1 |
| InChIKey | VPODXHOUBDCEHN-UHFFFAOYSA-N |
| PubChem CID | 85607 |
| EC No. | 240-860-6 |
| DTXSID | DTXSID60168554 |
Chemical & Physical Properties
| XLogP | 1.1 |
|---|---|
| Topological polar surface area | 69.2 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 4 |
| Heavy atoms | 17 |
| Formal charge | 0 |
| Complexity | 265 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| Melting point | 124 °C |
| Boiling point | 200 °C / 1mmHg |
| Density | 1.317±0.06 g/cm3(Predicted) |
| Solubility | soluble in Acetone |
| Physical state | powder to crystal |
| pKa (acidity coefficient) | 2.51±0.10(Predicted) |
| Color | White to Almost white |
| InChI | InChI=1S/C12H8N2O3/c15-11(9-3-1-5-13-7-9)17-12(16)10-4-2-6-14-8-10/h1-8H |
| InChIKey | VPODXHOUBDCEHN-UHFFFAOYSA-N |
| SMILES | C1(C=NC=CC=1)C(=O)OC(=O)C1C=NC=CC=1 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 |
| Customs code | 2933.39.9200 |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Customs code | 2933.39.9200 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 |
Applications & Uses
Uses
Nicotinic Anhydride is useful reactant for the synthesis of hydroxyl-functionalized iron(II) bis(NHC) complexes.
Preparation & Synthesis
Preparation
3-pyridine anhydride can be used as an organic reagent.