基本情報
- 標準SMILES
CC(=O)c1ccccc1[N+](=O)[O-]- InChIKey
SUGXZLKUDLDTKX-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
- 2'-Nitroacetophenone
- IUPAC
- 1-(2-nitrophenyl)ethanone
- 現地名
- 2'-ニトロアセトフェノン
- 英語名
- 2-Nitroacetophenone
- 分子式
- C8H7NO3
- 分子量
- 165.15
名称と別名
名称をさらに表示
データベース識別子
- CAS
577-59-3- PubChem CID
- 11346
- DTXSID
DTXSID6025723- ChEMBL
CHEMBL1881120- UNII
- 52L53K4X3O
- EC Number
- 209-414-8
- Nikkaji
- J835D
物性
構造計算による物性
- XLogP
- 1.3
- 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
- 197
実験および物理化学的性質
Kovats Retention Index
1361.3
1456.5
物理化学的性質
- 融点
- 76 · 76-78 °C(lit.)
- 沸点
- 202 °C · 202 °C(lit.)
- 比重(密度)
- 1.23 · 1.23
- 屈折率
- 20 · n20/D 1.55(lit.)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- クロロホルム、酢酸エチル
- 外見
- 個体
- 色
- 褐色低融点
- 水溶解度
- 不溶性
- 凝固点
- 24 to · 24.0 to 28.0 ℃
- BRN
- 1102322 · 1102322
- 安定性
- 安定。可燃性。強力な酸化剤とは相容れない。
- InChI
- 1S/C8H7NO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3
- InChIKey
- SUGXZLKUDLDTKX-UHFFFAOYSA-N
- SMILES
- CC(=O)c1ccccc1[N+]([O-])=O
- CAS データベース
- 577 · 577-59-3(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · Ethanone, 1-(2-nitrophenyl)-(577-59-3)
- EPAの化学物質情報
- 2 · 2-Nitroacetophenone (577-59-3)
化学的性質
化学的特性yellow-green liquid or crystals. Soluble in alcohol, ether and chloroform, slightly soluble in water.
安全と法規制
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 4 notifications to the ECHA C&L Inventory.;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 Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
2'-Nitroacetophenone: Does not have an individual approval but may be used under an appropriate group standard
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.
安全と保護具
First Aid
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
SMALL SPILLS AND LEAKAGE: If you spill this chemical, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed 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 contaminated 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)
Personal Protective Equipment (PPE)
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 Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
2'-Nitroacetophenone: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AM9625000
- hs_code
- 29147090
- risk_code
- 22
- hazard_code
- Xn
- hazard_note
- Harmful
- safety_code
- 22-24/25
- Hazard Classifications
- Acute Tox. 4 Oral
- ストレージクラス
- 10 - Combustible liquids
化学と産業
用途と製造
応用分野
用途有機合成原料。
使用2'-Nitroacetophenone is an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals and dyestuff. It is also used as a synthetic reagent. It is the sensitizer which can be used as pharmaceutical intermediates.
一般的な説明Clear yellow liquid. Insoluble in water.
調製方法
製造方法o-Nitroacetophenone is synthesized from o-nitroethylbenzene by oxidation. Add o-nitroethylbenzene, decanoic acid and initiator azobisisobutyronitrile into the reaction tower, and at the same time slowly pass air into the tower, keep the pressure at 0.3-0.8MPa, and control the oxidation at 120-130°C to generate 2-Nitroacetophenone.
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