CAS 36151-44-7 4-(2-Oxopyrrolidin-1-yl)benzoic acid (HCID 773130)

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Basic information

CAS: 36151-44-7
Standard SMILES: O=C(O)c1ccc(N2CCCC2=O)cc1
InChIKey: YDKWTEYRNMUJKC-UHFFFAOYSA-N
Molecular formula: C11H11NO3
Average molar mass: 205.21 g/mol
Monoisotopic mass: 205.07389321

Names & identifiers

Preferred name: 4-(2-Oxopyrrolidin-1-yl)benzoic acid
IUPAC: 4-(2-oxopyrrolidin-1-yl)benzoic acid
English name: 4-(2-Oxo-pyrrolidin-1-yl)-benzoic acid
Molecular formula: C11H11NO3
Molecular weight: 205.21

Names & synonyms

4-(2-oxopyrrolidin-1-yl)benzoic acidRefChem:512717801-900-336151-44-74-(2-Oxo-pyrrolidin-1-yl)-benzoic acid4-(2-Oxo-1-pyrrolidinyl)benzoic acidMFCD00768370Benzoic acid, 4-(2-oxo-1-pyrrolidinyl)-4-(2-oxopyrrolidinyl)benzoic acid4-(2-oxo-pyrrolidin-1-yl)benzoic acidSMR000062449Enamine_005000

Show more names

4-(2-ketopyrrolidin-1-yl)benzoic acid4-(2-oxopyrrolidin-1-yl)benzoic acid - [X86585]4-(2-oxopyrrolidin-1-yl)benzoic acid(SALTDATA: FREE)

Oprea1_557094SCHEMBL70639MLS000060543CHEMBL33441N-(p-carboxyphenyl)pyrrolidoneDTXSID10354420YDKWTEYRNMUJKC-UHFFFAOYSA-NHMS1408D06

Database identifiers

CAS: 36151-44-7
PubChem CID: 773130
DTXSID: DTXSID10354420
ChEMBL: CHEMBL33441
EC Number: 801-900-3
Nikkaji: J2.305.054D

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 57.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 269

Physicochemical properties

Melting point: 246 · 246-247°
storage temp.: 0 · Store at 0-8 °C
Appearance: pale yellow solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
HazardClass: IRRITANT

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.