3-(Phenylmethyl)-2-piperidinone

HCID 4438995

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 81976-72-9
Standard SMILES: O=C1NCCCC1Cc1ccccc1
InChIKey: XVRZLXVKQFICTC-UHFFFAOYSA-N
Molecular formula: C12H15NO
Average molar mass: 189.25 g/mol
Monoisotopic mass: 189.1153641

Names & identifiers

Preferred name: 3-(Phenylmethyl)-2-piperidinone
IUPAC: 3-benzylpiperidin-2-one
English name: 3-benzylpiperidin-2-one
Molecular formula: C12H15NO
Molecular weight: 189.25

Names & synonyms

3-benzylpiperidin-2-one81976-72-93-(Phenylmethyl)-2-piperidinoneDTXSID501303777RefChem:495834DTXCID501733807840-734-63-phenylmethyl-2-piperidinone3-benzyl-2-piperidone3-benzyl-2-pipe-ridone3-phenylmethylpiperid-2-oneCHEMBL144481

Show more names

2-Piperidinone, 3-(phenylmethyl)-

SCHEMBL1830233SCHEMBL5755963XVRZLXVKQFICTC-UHFFFAOYSA-NGDA97672AKOS033615926EBC-612523EN300-175068G53845

Database identifiers

CAS: 81976-72-9
PubChem CID: 4438995
DTXSID: DTXSID501303777
ChEMBL: CHEMBL144481
EC Number: 840-734-6
Nikkaji: J2.450.447F

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 29.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 196

Physicochemical properties

Boiling point: 374.4 · 374.4±11.0 °C(Predicted)
Density: 1.067 · 1.067±0.06 g/cm3(Predicted)
pka: 16.61 · 16.61±0.40(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H302-H315-H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (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 information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H302-H315-H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362