4-페닐-2-피롤리디논

4-Phenyl-2-pyrrolidinone

HCID 121397CAS 1198-97-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C1CC(c2ccccc2)CN1
InChIKey: HOJZEMQCQRPLQQ-UHFFFAOYSA-N
분자식: C10H11NO
평균 분자량: 161.2 g/mol
단동위원소 질량: 161.08406397

이름 및 식별자

우선 이름: 4-Phenyl-2-pyrrolidinone
IUPAC: 4-phenylpyrrolidin-2-one
현지명: 4-페닐-2-피롤리디논
영어명: 4-Phenyl-2-pyrrolidinone
분자식: C10H11NO
분자량: 161.2

이름 및 동의어

1198-97-64-Phenyl-2-pyrrolidinone4-Phenylpyrrolidone-2RefChem:1003794-Phenyl-2-pyrrolidone4-phenylpyrrolidin-2-one2-Pyrrolidinone, 4-phenyl-Phenylpyrrolidone4-Phenyl-pyrrolidin-2-oneMFCD016872263-phenyl-3,4-dihydro-2H-pyrrol-5-olCHEMBL286419

이름 더 보기

4-페닐-2-피롤리디논4-PHENYL-2-PYRIOLIDONE4-phenyl-2-pyrrolidinon2-Pyrrolidinone,4-phenyl-4-Phenylpyrrolidin-2-one 95%4-Phenyl-2-pyrrolidinone, 97%minrac-4-Phenyl-pyrrolidin-2-one, 98%

4-Phenyl-2-pyrrolidinone; 4-Phenyl-2-pyrrolidone; ss-Phenyl-?-aminobutyric Acid LactamChemDiv2_001857MLS000762405SCHEMBL531338F2147-0209orb3029571SCHEMBL3947051SCHEMBL8347265

데이터베이스 식별자

CAS: 1198-97-6
PubChem CID: 121397
ChEMBL: CHEMBL286419
EC Number: 842-165-9
Nikkaji: J1.392.903C

물성

구조 계산 물성

XLogP: 1
극성 표면적: 29.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 173

실험 및 물리화학적 성질

Solubility>24.2 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점: 72 · 72.0~78.0℃
끓는 점: 287.51 °C · 287.51°C (rough estimate)
밀도: 1.084 · 1.0840 (rough estimate)
굴절률: 1.52 · 1.5200 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 16.13 · 16.13±0.40(Predicted)
색상: 황백색에서 연한 노란색
InChI: InChI=1S/C10H11NO/c12-10-6-9(7-11-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)
InChIKey: HOJZEMQCQRPLQQ-UHFFFAOYSA-N
SMILES: N1CC(C2=CC=CC=C2)CC1=O

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (50%)

안전 데이터

HS 번호: 2933998090

화학 및 산업

응용 분야

용도is used in the preparation of oxotremorine analogs as muscarinic antagonists. Also used in the synthesis of purrolidinylidemeureas as agents that act on the CNS.