2,4-ジニトロアニソール

2,4-Dinitroanisole

HCID 8385CAS 119-27-7

基本情報

標準SMILES: COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: CVYZVNVPQRKDLW-UHFFFAOYSA-N
分子式: C7H6N2O5
平均分子量: 198.13 g/mol
単同位体質量: 198.02767129

概要

2,4-dinitroanisole is a member of the class of dinitroanisoles that is 2-nitroanisole in which the hydrogen para to the methoxy group is replaced by a second nitro group. It has a role as an explosive.

名称と識別子

優先名称: 2,4-Dinitroanisole
IUPAC: 1-methoxy-2,4-dinitrobenzene
現地名: 2,4-ジニトロアニソール
英語名: 1-Methoxy-2,4-dinitrobenzene
分子式: C7H6N2O5
分子量: 198.13

名称と別名

2,4-DINITROANISOLE1-Methoxy-2,4-dinitrobenzene119-27-7Dinitroanisole2,4-Dinitrophenyl methyl etherBenzene, 1-methoxy-2,4-dinitro-2,4-Dinitrophenylmethyl etherDTXSID9041366NSC-87331L0OD70295DTXCID7021366CHEBI:84559

名称をさらに表示

2,4-ジニトロアニソール2,4-ジニトロ-1-メトキシベンゼン1-メトキシ-2,4-ジニトロベンゼンα-ジニトロアニソール1,3-ジニトロ-4-メトキシベンゼン-Dinitroanisole2,4-dimitroanisole2,4-dinitro-anisolalpha-Dinitroanisole2,4-Dinitroanisole99%

NSC8733RefChem:82565204-310-92,4-Dinitroanisol1-Methoxy-2,4-dinitro-benzeneAnisole, 2,4-dinitro-NSC 87332,4-Nitroanisole

データベース識別子

CAS: 119-27-7
PubChem CID: 8385
DTXSID: DTXSID9041366
ChEMBL: CHEMBL167820
ChEBI: CHEBI:84559
UNII: 1L0OD70295
EC Number: 204-310-9
Nikkaji: J2.914I

物性

構造計算による物性

XLogP: 2
極性表面積: 101 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: 233

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP1.61

Vapor Pressure0.000138 [mmHg]

Physical Description · 2 件

Other Solid

Tan powder; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 94 · 94-96 °C(lit.)
沸点: 207 °C/12mm · 207°C/12mm
比重(密度): 1.34 g/mL · 1.34 g/mL at 25 °C(lit.)
蒸気圧: 0.001 Pa · 0.001Pa at 25℃
屈折率: 1.546 · 1.5460 (estimate)
闪点: 207 °C/12mm · 207°C/12mm
水溶解度: 15 ℃で · 熱メタノールに溶解すると、溶液はほぼ透明になります。水への溶解度は 15℃で 155mg/L です。酢酸エチル、アセトンに完全に溶ける。
BRN: 1881474 · 1881474
LogP: 1.58 at · 1.58 at 25℃
CAS データベース: 119 · 119-27-7(CAS DataBase Reference)
NISTの化学物質情報: 1 · Benzene, 1-methoxy-2,4-dinitro-(119-27-7)
EPAの化学物質情報: 2 · 2,4-Dinitroanisole (119-27-7)

化学的性質

化学的特性yellow crystals or crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (67.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 79 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Benzene, 1-methoxy-2,4-dinitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1-methoxy-2,4-dinitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 19-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/27582

Hazards SummaryMay cause irritation; May induce methemoglobinemia; Harmful by ingestion; [Sigma-Aldrich MSDS] See p-Nitroanisole.

Hazard Classes and CategoriesAcute Tox. 4 (67.1%)

毒性情報

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

安全データ

wgk: 3
tsca: TSCA listed
rtecs: DA5250000
毒性: rat,LDLo,oral,100mg/kg (100mg/kg),National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 16, 1953.
risk_code: 20/21/22-40-22
化審法: (3)-810
消防法: 危-5-II
hazard_code: Xn
safety_code: 7/8-22-36/37/39
hazard_class: 6.1

化学と産業

用途と製造

U.S. Production2023: <50,000 lb

Industry UsesEnergy Releasers (explosives, motive propellant)

General Manufacturing Information · 2 件

Explosives Manufacturing

Benzene, 1-methoxy-2,4-dinitro-: ACTIVE

応用分野

使用It can be used as a dye ingredient. It is one of the insensitive nitroaromatic ingredients increasingly used as a replacement for 2,4,6-trinitrotoluene (TNT) in munitions.

調製方法

2,4-Dinitrochlorobenzene is treated with methanolic sodium hydroxide in a process similar to that described for 4-nitroanisole. 2,4-Dinitrophenetole [610-54-8] is similarly manufactured by using ethanol.

純化方法Purify the anisole by repeated crystallisation from EtOH, MeOH or H2O and dry it in a vacuum desiccator over P2O5. The naphthalene complex has m 69o (from EtOH). [Beilstein 6 III 869, 6 IV 1385.

上流・下流製品情報

上流原料

2,4-ジアミノアゾベンゼン·塩酸塩メタノール Phenolohthalein paper 1-クロロ-2,4-ジニトロベンゼン 2H-1,2,3-Triazole,2-(2,4-dinitrophenyl)-4-nitro-2,4-ジニトロフェノール (約20%水湿潤品)2H-1,2,3-Triazole,4-nitro-(9CI)メトキシカリウムナトリウムメトキシド炭酸ジメチル 4-メトキシフェニルボロン酸アニソール

下流製品

2-メトキシ-5-ニトロベンゼンジアゾニウム 2-メトキシ-5-ニトロアニリン 3'-ジアリルアミノ-4'-メトキシアセトアニリド 1,1-ジメチルピペリジン-1-イウム 2-ニトロアニソール 4-ニトロアニソール 2-メトキシ-5-ニトロアニリン

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補足説明

定義ChEBI: A member of the class of dinitroanisoles that is 2-nitroanisole in which the hydrogen para to the methoxy group is replaced by a second nitro group.