4'-ニトロアセトフェノン

p-Nitroacetophenone

HCID 7487CAS 100-19-6

基本情報

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

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

実験および物理化学的性質

Boiling Point396 °F at 760 mmHg (NTP, 1992)
Melting Point176 to 180 °F (NTP, 1992)
Vapor Pressure0.0024 [mmHg]
Physical Description · 2 件

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

化学的性質

化学的特性The pure product is pale yellow crystal or needle crystal. Soluble in hot ethanol, ether and benzene, insoluble in water. 4-Nitroacetophenone is the raw material for the manufacture of synthomycin and chloramphenicol.

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (12.5%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (25%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (12.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

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 Hazards · 1 件

Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:;TOXIC and/or CORROSIVE; inhalation, ingestion or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause environmental contamination. (ERG, 2024)

Hazards SummaryAn irritant; Harmful by ingestion; [Alfa Aesar MSDS] See Acetophenone (causes acute solvent syndrome) and Nitrobenzene (causes primary methemoglobinemia).
Reactive GroupKetones;Nitro, Nitroso, Nitrate, and Nitrite Compounds, Organic

安全と保護具

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)

Nonfire Spill Response · 1 件

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.;STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)

Isolation and Evacuation · 1 件

Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:;IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids.;SPILL: Increase the immediate precautionary measure distance, in the downwind direction, as necessary.;FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)

Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

法規制情報

Regulatory Information4'-Nitroacetophenone: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk
3
rtecs
AM9627000
hs_code
29147090
risk_code
36-22
化審法
(9)-2076
hazard_code
Xn

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 · 2 件

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 · 2 件

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.]

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
艾斯提克(山东)生物医药有限公司21-58999881 15623240527 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
聊城作之杭化工有限公司19163518031; 19163518031

補足説明

定義ChEBI: 4-nitroacetophenone is a member of the class of acetophenones that is acetophenone substituted at the para-position by a nitro group. It is a C-nitro compound and a member of acetophenones.

関連反応

88 件

関連ノート

読み込み中…