4-Bromo-6,7-dihydro-8(5H)-isoquinolinone

HCID 71743380

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1428651-86-8
標準SMILES: O=C1CCCc2c(Br)cncc21
InChIKey: FACZUAXPWHUPAL-UHFFFAOYSA-N
分子式: C9H8BrNO
平均分子量: 226.07 g/mol
単同位体質量: 224.97892598

名称と識別子

優先名称: 4-Bromo-6,7-dihydro-8(5H)-isoquinolinone
IUPAC: 4-bromo-6,7-dihydro-5H-isoquinolin-8-one
英語名: 4-Bromo-6,7-dihydroisoquinolin-8(5H)-one(WXC07920)
分子式: C9H8BrNO
分子量: 226.07

名称と別名

1428651-86-84-bromo-5,6,7,8-tetrahydroisoquinolin-8-one4-Bromo-6,7-dihydro-8(5H)-isoquinolinoneDTXSID101275055RefChem:520227DTXCID601705603852-251-84-BROMO-6,7-DIHYDROISOQUINOLIN-8(5H)-ONE4-bromo-6,7-dihydro-5H-isoquinolin-8-oneMFCD25542135SCHEMBL14799664AKOS027252014

名称をさらに表示

8(5H)-Isoquinolinone, 4-bromo-6,7-dihydro-4-Bromo-6,7-dihydroisoquinolin-8(5H)-one(WXC07920)4-bromo-6,7-dihydro-5H-isoquinolin-8-one - [B82890]

AS-64678SY279522CS-0047443EN300-2545424-bromo-6,7-dihydroYQF0020DHC65186DB-205926

データベース識別子

CAS: 1428651-86-8
PubChem CID: 71743380
DTXSID: DTXSID101275055
EC Number: 852-251-8
Nikkaji: J3.476.577D

物性

構造計算による物性

XLogP: 1.6
極性表面積: 30 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 195

物理化学的性質

沸点: 320.1 · 320.1±42.0 °C(Predicted)
比重(密度): 1.59 · 1.590±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 1.45 · 1.45±0.20(Predicted)
InChI: InChI=1S/C9H8BrNO/c10-8-5-11-4-7-6(8)2-1-3-9(7)12/h4-5H,1-3H2
InChIKey: FACZUAXPWHUPAL-UHFFFAOYSA-N
SMILES: C1C2=C(CCCC2=O)C(Br)=CN=1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.