CAS 214045-84-8 6-Fluoro-1,2,3,4-tetrahydroisoquinolin-1-one (HCID 10725709)

基本情報

CAS: 214045-84-8
標準SMILES: O=C1NCCc2cc(F)ccc21
InChIKey: QAYARJVVFMRVQJ-UHFFFAOYSA-N
分子式: C9H8FNO
平均分子量: 165.16 g/mol
単同位体質量: 165.0589921

名称と識別子

優先名称: 6-Fluoro-1,2,3,4-tetrahydroisoquinolin-1-one
IUPAC: 6-fluoro-3,4-dihydro-2H-isoquinolin-1-one
現地名: 6-フルオロ-3,4-ジヒドロ-1(2H)-イソキノリノン
英語名: 6-Fluoro-3,4-dihydro-2H-isoquinolin-1-one
分子式: C9H8FNO
分子量: 165.16

名称と別名

6-FLUORO-1,2,3,4-TETRAHYDROISOQUINOLIN-1-ONERefChem:543045836-816-6214045-84-86-fluoro-3,4-dihydro-2H-isoquinolin-1-one6-Fluoro-3,4-dihydroisoquinolin-1(2H)-one6-FLUORO-3,4-DIHYDRO-1(2H)-ISOQUINOLINONEMFCD041148641(2H)-Isoquinolinone, 6-fluoro-3,4-dihydro-SCHEMBL794160orb3180603DTXSID90443942

名称をさらに表示

6-フルオロ-3,4-ジヒドロ-1(2H)-イソキノリノンCompound 214045-84-8

TPL0004QAYARJVVFMRVQJ-UHFFFAOYSA-N6-fluoro-3,4-dihydroisoquinolinoneAKOS006292932AB19126AS-30720SY123746CS-0036315

データベース識別子

CAS: 214045-84-8
PubChem CID: 10725709
DTXSID: DTXSID90443942
EC Number: 836-816-6

物性

構造計算による物性

XLogP: 1.3
極性表面積: 29.1 Å²
水素結合供与体数: 1
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

融点: 116.4 · 116.4-117.2 °C
沸点: 404.1 · 404.1±45.0 °C(Predicted)
比重(密度): 1.241 · 1.241±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 14.41 · 14.41±0.20(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)

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.