Pyrrolidinone, (4-aminophenyl)-

HCID 676146CAS 13691-22-0

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1ccc(N2CCCC2=O)cc1
InChIKey: IOMOVAPYJQVJDK-UHFFFAOYSA-N
Molecular formula: C10H12N2O
Average molar mass: 176.21 g/mol
Monoisotopic mass: 176.094963

Names & identifiers

Preferred name: Pyrrolidinone, (4-aminophenyl)-
IUPAC: 1-(4-aminophenyl)pyrrolidin-2-one
English name: 1-(4-Aminophenyl)pyrrolidin-2-one
Molecular formula: C10H12N2O
Molecular weight: 176.22

Names & synonyms

(4-Aminophenyl)pyrrolidinone71412-08-3RefChem:1097662Pyrrolidinone, (4-aminophenyl)-DTXSID901064840275-416-01-(4-aminophenyl)pyrrolidin-2-one13691-22-01-(4-Aminophenyl)-2-pyrrolidone2-Pyrrolidinone, 1-(4-aminophenyl)-1-(4-aminophenyl)-2-pyrrolidinoneMFCD00100993

Show more names

1-(4-Aminophenyl)-2-pyrilidinone1-(4-aminophenyl)-2-pyrolidineone1-(4-Aminophenyl)pyrrolidin-2-one - [A93179]1-(4-aminophenyl)-2-pyrrolidinone(SALTDATA: FREE)

1-(4-Amino-phenyl)-pyrrolidin-2-oneSCHEMBL78465DTXSID70929577F2148-0020CS-0047566Z94601206AMY20030EINECS 275-416-0

Database identifiers

CAS: 13691-22-0、71412-08-3
PubChem CID: 676146
DTXSID: DTXSID70929577
EC Number: 275-416-0、675-459-9
Nikkaji: J2.782.782I

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 46.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 197

Physicochemical properties

Melting point: 122 · 122-123℃
Boiling point: 462.2 · 462.2±28.0 °C(Predicted)
Density: 1.234 · 1.234
storage temp.: 2 · Storage temp. 2-8°C
pka: 5.05 · 5.05±0.10(Predicted)
form: solid
Appearance: Light brown to brown Solid
InChI: InChI=1S/C10H12N2O/c11-8-3-5-9(6-4-8)12-7-1-2-10(12)13/h3-6H,1-2,7,11H2
InChIKey: IOMOVAPYJQVJDK-UHFFFAOYSA-N
SMILES: N1(C2=CC=C(N)C=C2)CCCC1=O
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P280-P304+P340+P312-P337+P313-P403+P233
target organs: Respiratory system
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.