2,4-ジニトロアニソール
2,4-Dinitroanisole
基本情報
- CAS
119-27-7- 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 Ų
- 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
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
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
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
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.
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
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
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