4'-ニトロアセトフェノン
p-Nitroacetophenone
基本情報
- CAS
100-19-6- 標準SMILES
CC(=O)c1ccc([N+](=O)[O-])cc1- InChIKey
YQYGPGKTNQNXMH-UHFFFAOYSA-N- 分子式
- C8H7NO3
- 平均分子量
- 165.15 g/mol
- 単同位体質量
- 165.04259309
概要
P-nitroacetophenone appears as yellow prisms or bright yellow powder. (NTP, 1992)
名称と識別子
- 優先名称
- p-Nitroacetophenone
- IUPAC
- 1-(4-nitrophenyl)ethanone
- 現地名
- 4'-ニトロアセトフェノン
- 英語名
- 4-Nitroacetophenone
- 分子式
- C8H7NO3
- 分子量
- 165.15
名称と別名
4'-Nitroacetophenone100-19-6p-Nitroacetophenone1-(4-Nitrophenyl)ethanone4-NITROACETOPHENONEp-AcetylnitrobenzeneEthanone, 1-(4-nitrophenyl)-p-Nitrophenyl methyl ketoneParanitroacetophenonePNAPAcetophenone, 4'-nitro-Methyl-p-nitrophenyl ketone
名称をさらに表示
4'-ニトロアセトフェノン4-アセチル-1-ニトロベンゼンp-ニトロアセトフェノンメチル(4-ニトロフェニル)ケトン1-[4-ニトロフェニル]エタノン1-ニトロ-4-アセチルベンゼンメチル(p-ニトロフェニル)ケトン1-アセチル-4-ニトロベンゼン1-(4-ニトロフェニル)エタノン4-ニトロアセトフェノン4′-ニトロアセトフェノン(p-〃)4′‐ニトロアセトフェノン4′-ニトロアセトフェノン4'-ニトロアセトフェノン, 98%p-ニトロ-α-メチルベンズアルデヒド1-(4-ニトロフェニル)エタン-1-オン1-(4-NITROPHENYL)ETHAN-1-ONENitroacetophenoneNSC 41590Bromo-2’AURORA KA-7140AKOS BBS-00003219p-Nitroacetophenon
4-Acetylnitrobenzene1-Acetyl-4-nitrobenzeneDTXSID10257244-nitrophenyl methyl ketoneMethyl 4-nitrophenyl ketone4FM2J8HQ27NSC-41590DTXCID105724
データベース識別子
- CAS
100-19-6- PubChem CID
- 7487
- DTXSID
DTXSID1025724- ChEMBL
CHEMBL167997- ChEBI
CHEBI:28735- UNII
- 4FM2J8HQ27
- EC Number
- 202-827-4
- Nikkaji
- J803F
物性
構造計算による物性
- XLogP
- 1.5
- 極性表面積
- 62.9 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 1
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 189
実験および物理化学的性質
Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials PropertiesChemical shift
LogP1.61
Boiling Point396 °F at 760 mmHg (NTP, 1992)
Melting Point176 to 180 °F (NTP, 1992)
Vapor Pressure0.0024 [mmHg]
Physical Description
P-nitroacetophenone appears as yellow prisms or bright yellow powder. (NTP, 1992)
Yellow solid; [CAMEO] Yellow chips or crystals; [Alfa Aesar MSDS]
物理化学的性質
- 融点
- 75 · 75-78 °C(lit.)
- 沸点
- 202 °C · 202 °C(lit.)
- 比重(密度)
- 1.345 · 1.3450 (rough estimate)
- 屈折率
- 1.5468 · 1.5468 (estimate)
- 闪点
- 201 · 201-202°C
- 貯蔵温度
- Sealed in dry,Room Temperature
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information4'-Nitroacetophenone: Does not have an individual approval but may be used under an appropriate group standard
DOT LabelPoison
Fire HazardsFlash point data for this chemical are not available. It is probably combustible. (NTP, 1992)
Health HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Hazards SummaryAn irritant; Harmful by ingestion; [Alfa Aesar MSDS] See Acetophenone (causes acute solvent syndrome) and Nitrobenzene (causes primary methemoglobinemia).
Reactive GroupKetones
Reactivity Profile
A nitrated ketone. Ketones are reactive with many acids and bases liberating heat and flammable gases (e.g., H2). The amount of heat may be sufficient to start a fire in the unreacted portion of the ketone. Ketones react with reducing agents such as hydrides, alkali metals, and nitrides to produce flammable gas (H2) and heat. Ketones are incompatible with isocyanates, aldehydes, cyanides, peroxides, and anhydrides. They react violently with aldehydes, HNO3, HNO3 + H2O2, and HClO4.
化学と産業
薬理情報
MeSH Pharmacological ClassificationDrugs used to potentiate the effectiveness of radiation therapy in destroying unwanted cells.
応用分野
使用4''-Nitroacetophenone is used as a reagent in the synthesis of 4-Nitroacetophenone thiosemicarbazone derivatives and their copper(II) complexes which have potential anti-trypanosomal activity in vitro. Also used as a reagent in the synthesis of (R)-(4-Nitrophenyl)oxirane (N504430) and (S)-(4-Nitrophenyl)oxirane (N504435).
一般的な説明P-nitroacetophenone appears as yellow prisms or bright yellow powder. (NTP, 1992)
調製方法
製造方法In the presence of catalyst cobalt stearate, p-nitroethylbenzene is oxidized to synthesize 4-nitroacetophenone with air at 140-150°C and 0.2MPa pressure. The reaction product is washed with water, neutralized, centrifugally dehydrated, and dried to obtain a finished product.
純化方法Crystallise the ketone from EtOH or aqueous EtOH. [Beilstein 7 IV 657.]
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