CAS 68119-31-3 2,2-Difluoro-1,3-benzodioxole-5-acetonitrile (HCID 20311384)

基本情報

CAS: 68119-31-3
標準SMILES: N#CCc1ccc2c(c1)OC(F)(F)O2
InChIKey: OGDSGFSPCQGELG-UHFFFAOYSA-N
分子式: C9H5F2NO2
平均分子量: 197.14 g/mol
単同位体質量: 197.02883484

名称と識別子

優先名称: 2,2-Difluoro-1,3-benzodioxole-5-acetonitrile
IUPAC: 2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile
英語名: 2-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)acetonitrile
分子式: C9H5F2NO2
分子量: 197.14

名称と別名

68119-31-32,2-Difluoro-1,3-benzodioxole-5-acetonitrileRefChem:2432722-(2,2-DIFLUOROBENZO[D][1,3]DIOXOL-5-YL)ACETONITRILE2-(2,2-DIFLUORO-2H-1,3-BENZODIOXOL-5-YL)ACETONITRILE2-(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)ACETONITRILEMFCD09923942(2,2-DIFLUORO-BENZO[1,3]DIOXOL-5-YL)-ACETONITRILE2-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)acetonitrile (Benzodiaxol carbonitrile)1,3-Benzodioxole-5-acetonitrile, 2,2-difluoro-SCHEMBL351790DTXSID401255676

名称をさらに表示

2-(2,2-difLLummakato impurities2Thiocoraline Impurity152-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)(2,2-Difluorobenzodioxol-5-yl)acetonitrile5-(Cyanomethyl)-2,2-Difluoro-1,3-benzodioxole(2,2-Difluoro-1,3-benzodioxol-5-yl)acetonitrile2,2-Difluorobenzo[d][1,3]dioxole-5-acetonitrile

CS-M2546AKOS006312508DS-9354PB10779SY040591DB-3445301,3-Benzodioxole-5-acetonitrile, 2,2-difluoEN300-262384

データベース識別子

CAS: 68119-31-3
PubChem CID: 20311384
DTXSID: DTXSID401255676
EC Number: 991-347-5

物性

構造計算による物性

XLogP: 2.4
極性表面積: 42.3 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 14
形式電荷: 0
複雑度: 273

物理化学的性質

沸点: 249.4 · 249.4±40.0 °C(Predicted)
比重(密度): 1.43 · 1.43±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: DMSO (Sparingly), Ethyl Acetate (Slightly), Methanol (Slightly)
外見: Oil
色: Pale Yellow

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.