1,4-디하이드로-3(2H)-이소퀴놀리논

1,4-dihydro-2H-isoquinolin-3-one

HCID 90469

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 24331-94-0
표준 SMILES: O=C1Cc2ccccc2CN1
InChIKey: MGZGPQCRWVOGFE-UHFFFAOYSA-N
분자식: C9H9NO
평균 분자량: 147.17 g/mol
단동위원소 질량: 147.06841391

이름 및 식별자

우선 이름: 1,4-dihydro-2H-isoquinolin-3-one
IUPAC: 2,4-dihydro-1H-isoquinolin-3-one
현지명: 1,4-디하이드로-3(2H)-이소퀴놀리논
영어명: 1,4-Dihydro-3(2H)-isoquinolinone
분자식: C9H9NO
분자량: 147.17

이름 및 동의어

1,4-Dihydro-2H-isoquinolin-3-oneEINECS 246-174-3DTXSID90179072NSC 134509RefChem:416780DTXCID20101563246-174-31,4-Dihydro-3(2H)-isoquinolinone24331-94-01,4-dihydroisoquinolin-3(2H)-one2,4-dihydro-1H-isoquinolin-3-one1,2,3,4-tetrahydroisoquinolin-3-one

이름 더 보기

1,4-디하이드로-3(2H)-이소퀴놀리논1,2-Dihydroisoquinoline-3(4H)-one1,4-Dihydroisoquinolin-3(2H)-one - [D94553]

1,2-dihydroisoquinolin-3(4H)-oneMFCD034603549F2N73Z6PH3(2H)-ISOQUINOLINONE, 1,4-DIHYDRO-SCHEMBL89023CHEMBL1210771NSC-134509AB15535

데이터베이스 식별자

CAS: 24331-94-0
PubChem CID: 90469
DTXSID: DTXSID90179072
ChEMBL: CHEMBL1210771
UNII: 9F2N73Z6PH
EC Number: 246-174-3
Nikkaji: J28.244H

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 29.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 167

물리화학적 성질

녹는점: 146 · 146-148 °C
끓는 점: 370.6 · 370.6±31.0 °C(Predicted)
밀도: 1.142 · 1.142±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 16.35 · 16.35±0.20(Predicted)

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 (100%): 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.