2,4-Dinitrobenzonitrile

HCID 554082

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基本情報

CAS: 4110-33-2
標準SMILES: N#Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: KCUDEOWPXBMDJE-UHFFFAOYSA-N
分子式: C7H3N3O4
平均分子量: 193.12 g/mol
単同位体質量: 193.01235558

名称と識別子

優先名称: 2,4-Dinitrobenzonitrile
IUPAC: 2,4-dinitrobenzonitrile
英語名: 2 4-Dinitrobenzonitrile 97
分子式: C7H3N3O4
分子量: 193.12

名称と別名

2,4-Dinitrobenzonitrile4110-33-2DTXSID40339144RefChem:82573DTXCID40290226624-748-8KCUDEOWPXBMDJE-UHFFFAOYSA-N2,4-Dinitro-benzonitrileMFCD00465665SCHEMBL826291-Cyano-2,4-dinitrobenzene2,4-Dinitrobenzonitrile, 97%

名称をさらに表示

Benzonitrile,2,4-dinitro-2,4-Dinitrobenzonitrile 97%2 4-Dinitrobenzonitrile 97

AKOS015889020AKOS022182259CS-0138002F403367

データベース識別子

CAS: 4110-33-2
PubChem CID: 554082
DTXSID: DTXSID40339144
EC Number: 624-748-8
Nikkaji: J1.065.267G

物性

構造計算による物性

XLogP: 0.8
極性表面積: 115 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: 0
重原子数: 14
形式電荷: 0
複雑度: 296

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

融点: 100 · 100-103 °C (lit.)
闪点: 55 °F · 55 °F
InChI: 1S/C7H3N3O4/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14/h1-3H
InChIKey: KCUDEOWPXBMDJE-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(C#N)c(c1)[N+]([O-])=O

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H228 (100%): Flammable solid [Danger Flammable solids]

P210, P240, P241, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P370+P378, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesFlam. Sol. 1 (100%)

安全データ

wgk: 3
ridadr: UN 1325 4.1/PG 2
hs_code: 2926907090
risk_code: 11-20/21/22
hazard_code: F,Xn
safety_code: 16-36
hazard_class: 4.1, 6.1
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Sol. 1
ストレージクラス: 4.1B - Flammable solid hazardous materials

化学と産業

応用分野 · 2 件

使用2,4-Dinitrobenzonitrile may be used to synthesize N′-hydroxy-2,4-dinitrobenzimidamide.

一般的な説明2,4-Dinitrobenzonitrile is formed as one of the reaction products from the elimination reactions of (E)-2,4-dinitrobenzaldehyde O-aryloximes. (E)-2,4-Dinitrobenzonitrile is obtained from the reaction between (E)-2,4-dinitrobenzaldehyde O-benzoyloxime with i-Pr2NH in methylcyanide.