3,4-dihydroisoquinolin-1(2H)-one

HCID 150896CAS 1196-38-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C1NCCc2ccccc21
InChIKey: YWPMKTWUFVOFPL-UHFFFAOYSA-N
분자식: C9H9NO
평균 분자량: 147.17 g/mol
단동위원소 질량: 147.06841391

개요

structure in first source

이름 및 식별자

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

이름 및 동의어

1196-38-93,4-dihydroisoquinolin-1(2H)-one1-Oxo-1,2,3,4-tetrahydroisoquinoline1-Keto-1,2,3,4-tetrahydroisoquinolineDTXSID40152517RefChem:910616DTXCID70750083,4-dihydro-2H-isoquinolin-1-one1,2,3,4-tetrahydroisoquinolin-1-one1(2H)-Isoquinolinone, 3,4-dihydro-MFCD008539633,4-dihydro-1-isoquinolinone

이름 더 보기

CHEMPACIFIC 438083,4-dihydroisoquinolin-1-olIsocarbostyril, 3,4-dihydro-3,4-Dihydro-1(2H)-isoquinolone4-Dihydro-2H-isoquinolin-1-one3,4-Dihydro-1H-isoquinolin-1-one

CHEMBL1688212Oprea1_5110023,4-dihydro-1(2H)-isoquinolinoneF2189-0996dihydroisoquinolone3nuu3,4-dihydroisocarbostyrilSCHEMBL61310

데이터베이스 식별자

CAS: 1196-38-9
PubChem CID: 150896
DTXSID: DTXSID40152517
ChEMBL: CHEMBL1688212
EC Number: 818-113-6
Nikkaji: J258.768H

물성

구조 계산 물성

XLogP: 1.2
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: 166 °C · 166 °C
끓는 점: 138 · 138-143 °C(Press: 0.3 Torr)
밀도: 1.142 · 1.142
굴절률: 1.564 · 1.564
저장 조건: 2 · 2-8°C
물리적 상태: 고체
산도 계수 (pKa): 14.56 · 14.56±0.20(Predicted)
색상: 노란색
InChI: InChI=1S/C9H9NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4H,5-6H2,(H,10,11)
InChIKey: YWPMKTWUFVOFPL-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=CC=C2)CCN1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.