CAS 52313-34-5 6-Hydroxyquinoline-2-carbonitrile (HCID 14429534)

基本情報

CAS: 52313-34-5
標準SMILES: N#Cc1ccc2cc(O)ccc2n1
InChIKey: IXFQKRWFXAANSY-UHFFFAOYSA-N
分子式: C10H6N2O
平均分子量: 170.17 g/mol
単同位体質量: 170.04801281

名称と識別子

優先名称: 6-Hydroxyquinoline-2-carbonitrile
IUPAC: 6-hydroxyquinoline-2-carbonitrile
英語名: 2-Quinolinecarbonitrile, 6-hydroxy-
分子式: C10H6N2O
分子量: 170.17

名称と別名

6-Hydroxyquinoline-2-carbonitrile52313-34-52-cyano-6-hydroxyquinolineSCHEMBL138949DTXSID60560170IXFQKRWFXAANSY-UHFFFAOYSA-NCCA313342-Quinolinecarbonitrile, 6-hydroxy-SB67872D963816-hydroxy-2-Quinolinecarbonitrile6-Hydroxy-quinoline-2-carbonitrile

データベース識別子

CAS: 52313-34-5
PubChem CID: 14429534
DTXSID: DTXSID60560170
EC Number: 185-244-7

物性

構造計算による物性

XLogP: 1.2
極性表面積: 56.9 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 13
形式電荷: 0
複雑度: 232

物理化学的性質

融点: 222 · 222-224.5 °C(Solv: toluene (108-88-3))
沸点: 402.7 · 402.7±25.0 °C(Predicted)
比重(密度): 1.36 · 1.36±0.1 g/cm3(Predicted)
酸解離定数(Pka): 7.88 · 7.88±0.40(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.