CAS 24686-78-0 N-Benzoyl-4-piperidone (HCID 90583)

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Basic information

CAS: 24686-78-0
Standard SMILES: O=C1CCN(C(=O)c2ccccc2)CC1
InChIKey: NZAXGZYPZGEVBD-UHFFFAOYSA-N
Molecular formula: C12H13NO2
Average molar mass: 203.24 g/mol
Monoisotopic mass: 203.09462866

Names & identifiers

Preferred name: N-Benzoyl-4-piperidone
IUPAC: 1-benzoylpiperidin-4-one
English name: N-BENZOYL-4-PIPERIDONE
Molecular formula: C12H13NO2
Molecular weight: 203.24

Names & synonyms

N-Benzoyl-4-piperidone24686-78-01-Benzoyl-4-piperidoneEINECS 246-407-9DTXSID80179425NSC 97564RefChem:829056DTXCID10101916246-407-91-benzoylpiperidin-4-one1-Benzoyl-4-piperidinone4-Piperidinone, 1-benzoyl-

Show more names

N-Benzoylpiperidinone1-Benzoyl-piperidinoineN-Benzoylpiperidone 98%N-benzoylpiperidine-one

1-Benzoyl-4-oxopiperidineN-Benzoylpiperidone1-Benzoyl-piperidin-4-oneMFCD000061894-Piperidone, 1-benzoyl-NSA9KD42VWNSC-975641-(phenylcarbonyl)piperidin-4-one

Database identifiers

CAS: 24686-78-0
PubChem CID: 90583
DTXSID: DTXSID80179425
UNII: NSA9KD42VW
EC Number: 246-407-9
Nikkaji: J286.374J

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 37.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 246

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 55 · 55-59 °C (lit.)
Boiling point: 158 · 158-160 °C/0.2 mmHg (lit.)
Density: 1.1255 · 1.1255 (rough estimate)
refractive index: 1.544 · 1.5440 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
solubility: methylene chloride: soluble
pka: -1.45 · -1.45±0.20(Predicted)
form: powder to crystal
color: White to Light yellow
BRN: 158848 · 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

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (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 information

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29333999
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
Storage Class: 13 - Non Combustible Solids
Hazard statements: H301-H312+H332-H315-H319
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