CAS 5291-77-0 1-Benzyl-3-pyrrolidone (HCID 79176)

Names & identifiers

Preferred name: 1-Benzyl-3-pyrrolidone
IUPAC: 1-benzylpyrrolidin-2-one
English name: 1-Benzyl-2-pyrrolidinone
Molecular formula: C11H13NO
Molecular weight: 175.23

Names & synonyms

EINECS 226-131-5DTXSID70200959NSC 30184RefChem:429893DTXCID50123450226-131-51-benzyl-3-pyrrolidone1-benzylpyrrolidin-2-one1-Benzyl-2-pyrrolidinone5291-77-01-Benzyl-2-pyrrolidoneN-Benzyl-2-pyrrolidone

Show more names

N-BENZYL PYRROLIDONEn-benzylbutyrolactamN-benzyl pyrrolidioneN-Benzyl pyrrolidinoneN-BENZYL-G-BUTYROLACTAM1-BENZYL-4-PYRROLIDINONE1-Benzyl-2-pyrrolizinone

N-Benzyl-2-pyrrolidinoneN-Benzylpyrrolidin-2-one2-Pyrrolidinone, 1-(phenylmethyl)-N-BenzylpyrrolidoneMFCD000031951-Benzyl-pyrrolidin-2-one1-(phenylmethyl)-2-pyrrolidinone1-benzyl-2-oxopyrrolidine

Database identifiers

CAS: 5291-77-0
PubChem CID: 79176
DTXSID: DTXSID70200959
ChEMBL: CHEMBL388086
UNII: US2F8DZ5NF
EC Number: 226-131-5
Nikkaji: J236.471I

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 20.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 185

Experimental & physicochemical properties

SpringerMaterials PropertiesViscosity

Solubility>26.3 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 89 °C · 89 °C
Boiling point: 76 · 76-78°C 0,1mm
Density: 1.095 g/mL · 1.095 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.552(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: Liquid
pka: -0.44 · -0.44±0.20(Predicted)
color: Clear colorless to yellow
Water Solubility: Slightly soluble in water.
BRN: 132168 · 132168
InChI: 1S/C11H13NO/c13-11-7-4-8-12(11)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKey: LVUQCTGSDJLWCE-UHFFFAOYSA-N
SMILES: O=C1CCCN1Cc2ccccc2
CAS DataBase Reference: 5291 · 5291-77-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
HS Code: 29339900 · 29339900
Storage Class: 10 · 10 - Combustible liquids
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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 29339900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses1-Benzyl-2-pyrrolidinone undergoes reduction in THF with lithium N,N-dialkylaminoborohydrides to yield N-benzylpyrrolidine. It is used in agrochemical, pharmaceutical and dyestuff field.

General Description1-Benzyl-2-pyrrolidinone undergoes reduction in THF with lithium N,N-dialkylaminoborohydrides to yield N-benzylpyrrolidine.