1-Benzyl-3-pyrrolidinone

HCID 69890
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Basic information

CAS
775-16-6
Standard SMILES
O=C1CCN(Cc2ccccc2)C1
InChIKey
DHGMDHQNUNRMIN-UHFFFAOYSA-N
Molecular formula
C11H13NO
Average molar mass
175.23 g/mol
Monoisotopic mass
175.09971404

Overview

structure in first source

Names & identifiers

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

Names & synonyms

1-Benzyl-3-pyrrolidinoneN-Benzyl-3-pyrrolidinoneU4F247KXW3RefChem:74989775-16-61-benzylpyrrolidin-3-one1-(Phenylmethyl)-3-pyrrolidinoneMFCD000053421-(Benzyl)pyrrolidin-3-one1-Benzyl-pyrrolidin-3-one3-Pyrrolidinone, 1-(phenylmethyl)-3-Pyrrolidinone, 1-benzyl-
Show more names
1-Benzylpyrrolidinone1-BENZYL-3-PYRROLIDONE1-BENZLY-3-PYRROLIDONE5 N-Benzyl-3-Pyrrolidone1-Benzyl-3-pyrrolizinone1-Benzylpyrrolizin-3-one
EINECS 212-274-0Benzyl-3-pyrrolidinoneN-benzylpyrrolid-3-one1-benzylpyrolidin-3-one1-N-benzyl-3-pyrrolidoneUNII-U4F247KXW3SCHEMBL266771N-BENZYL-3-PYRROLIDONE

Database identifiers

CAS
775-16-6
PubChem CID
69890
DTXSID
DTXSID60228203
UNII
U4F247KXW3
EC Number
212-274-0
Nikkaji
J193.162H

Properties

Computed structural properties

XLogP
1.3
Topological polar surface area
20.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
13

Physicochemical properties

Boiling point
77 °C/0.01 · 77 °C/0.01 mmHg (lit.)
Density
1.091 g/mL · 1.091 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.539(lit.)
Flash point
230 °F · >230 °F
storage temp.
2 · 2-8°C
form
Crystalline Powder, Crystals or Chunks

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 50 reports by companies from 9 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

F
10
PPE
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
hs_code
29339900
risk_code
36/37/38-20/21/22
Signal word
Warning

Chemistry & industry

Applications · 4 items

UsesSubstrate used to prepare chiral, alkenyl sulfoximines leading to highly functionalized diazabicycles.1

Uses1-Benzyl-3-pyrrolidinone is a substrate used to prepare chiral, alkenyl sulfoximines leading to highly functionalized diazabicycles.

Uses1-Benzyl-3-pyrrolidinone was used as starting reagent in the synthesis of vinyl triflate. It was used to prepare chiral, alkenyl sulfoximines leading to highly functionalized diazabicycles.

General DescriptionThe equilibrium constant for the ketoreductase-catalyzed reduction reaction of 1-benzyl-3-pyrrolidinone has been measured in n-hexane. 1-Benzyl-3-pyrrolidinone on enzymatic asymmetric reduction yields enantiopure 1-benzyl-3-hydroxypyrrolidine, well known intermediate for various drugs.

Upstream & downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]

Related reactions

77 records
New reaction record

Compound notes

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