HuagongsheHuagongshe Chemistry Print Report · For research reference only
N-Benzoyl-4-piperidone
1-BENZOYL-4-PIPERIDONE · NSC 97564 · N-BENZOYLPIPERIDONE · N-Benzoylpiperidinone · N-BENZOYL-4-PIPERIDONE · 1-Benzoyl-piperidinoine · N-Benzoylpiperidone 98% · N-benzoylpiperidine-one
Identifiers & Physical Properties
| CAS No. | 24686-78-0 |
|---|---|
| Molecular formula | C12H13NO2 |
| Average molar mass | 203.24 g/mol |
| Monoisotopic mass | 203.09462866 g/mol |
| SMILES | O=C1CCN(C(=O)c2ccccc2)CC1 |
| InChIKey | NZAXGZYPZGEVBD-UHFFFAOYSA-N |
| PubChem CID | 90583 |
| EC No. | 246-407-9 |
| DTXSID | DTXSID80179425 |
Chemical & Physical Properties
| XLogP | 0.8 |
|---|---|
| Topological polar surface area | 37.4 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 1 |
| Heavy atoms | 15 |
| Formal charge | 0 |
| Complexity | 246 |
| SpringerMaterials Properties | Chemical shift |
| Melting point | 55-59 °C (lit.) |
| Boiling point | 158-160 °C/0.2 mmHg (lit.) |
| Density | 1.1255 (rough estimate) |
| Refractive index | 1.5440 (estimate) |
| Flash point | >230 °F |
| Storage conditions | Inert atmosphere,Room Temperature |
| Solubility | methylene chloride: soluble |
| pKa (acidity coefficient) | -1.45±0.20(Predicted) |
| Physical state | powder to crystal |
| Color | White to Light yellow |
| BRN | 158848 |
| InChI | 1S/C12H13NO2/c14-11-6-8-13(9-7-11)12(15)10-4-2-1-3-5-10/h1-5H,6-9H2 |
| InChIKey | NZAXGZYPZGEVBD-UHFFFAOYSA-N |
| SMILES | O=C1CCN(CC1)C(=O)c2ccccc2 |
| CAS DataBase Reference | 24686-78-0(CAS DataBase Reference) |
| FDA UNII | NSA9KD42VW |
| UNSPSC Code | 12352100 |
| GHS pictogram | GHS06 |
| Signal word | Danger |
| GHS hazard statements | H301-H312+H332-H315-H319 |
| GHS precautionary statements | P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P312-P405 |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Hazard symbols | Xi |
| Safety statements (S) | 24/25 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Irritant |
| Customs code | 29333999 |
| Storage class | 13 - Non Combustible Solids |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.WarningH315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 | Skin Irrit. 2 (50%) |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Water hazard class (WGK) | 3 |
| Customs code | 29333999 |
| Signal word | Danger |
| GHS pictogram | GHS06 |
| Hazard symbols | Xi |
| hazard_note | Irritant |
| Safety statements (S) | 24/25 |
| Storage class | 13 - Non Combustible Solids |
| GHS hazard statements | H301-H312+H332-H315-H319 |
| GHS precautionary statements | P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P312-P405 |
Applications & Uses
Uses
1-Benzoyl-4-piperidone can be used as starting reagent in the synthesis of fentanyl.