1-벤질-3-피롤리디논

1-Benzyl-3-pyrrolidinone

HCID 69890CAS 775-16-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C1CCN(Cc2ccccc2)C1
InChIKey: DHGMDHQNUNRMIN-UHFFFAOYSA-N
분자식: C11H13NO
평균 분자량: 175.23 g/mol
단동위원소 질량: 175.09971404

개요

structure in first source

이름 및 식별자

우선 이름: 1-Benzyl-3-pyrrolidinone
IUPAC: 1-benzylpyrrolidin-3-one
현지명: 1-벤질-3-피롤리디논
영어명: 1-Benzyl-3-pyrrolidinone
분자식: C11H13NO
분자량: 175.23

이름 및 동의어

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-

이름 더 보기

1-벤질-3-피롤리디논1-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 20.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 185

물리화학적 성질

끓는 점: 77 °C/0.01 · 77 °C/0.01 mmHg (lit.)
밀도: 1.091 g/mL · 1.091 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.539(lit.)
인화점: 230 °F · >230 °F
저장 조건: 2 · 2-8°C
물리적 상태: 결정질 분말, 결정 또는 덩어리
산도 계수 (pKa): 5.56 · 5.56±0.20(Predicted)
색상: 흰색에서 황백색까지
BRN: 1526217 · 1526217
InChI: InChI=1S/C11H13NO/c13-11-6-7-12(9-11)8-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKey: DHGMDHQNUNRMIN-UHFFFAOYSA-N
SMILES: N1(CC2=CC=CC=C2)CCC(=O)C1

화학적 성질

clear yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-37/39-24/25-36
위험 등급: IRRITANT, KEEP COLD
F 고인화성물질: 10
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 2건

용도1-Benzyl-3-pyrrolidinone is a substrate used to prepare chiral, alkenyl sulfoximines leading to highly functionalized diazabicycles.

일반 설명The 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.