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基本情報
- CAS
2142-70-3- 標準SMILES
CC(=O)c1ccccc1I- InChIKey
XDXCBCXNCQGZPG-UHFFFAOYSA-N- 分子式
- C8H7IO
- 平均分子量
- 246.04 g/mol
- 単同位体質量
- 245.95416
名称と識別子
- 優先名称
- 2'-Iodoacetophenone
- IUPAC
- 1-(2-iodophenyl)ethanone
- 現地名
- 2'-ヨードアセトフェノン
- 英語名
- 2'-Iodoacetophenone
- 分子式
- C8H7IO
- 分子量
- 246.05
名称と別名
2'-Iodoacetophenone2142-70-3DTXSID30286592RefChem:439690DTXCID70237740678-571-61-(2-Iodophenyl)ethanoneo-Iodoacetophenone1-(2-iodophenyl)ethan-1-oneMFCD00094998Acetophenone, o-iodo-Acetophenone, 2'-iodo-
名称をさらに表示
2'-ヨードアセトフェノンO-ヨードアセトフェノン2′-ヨードアセトフェノン2-IODOACETOPHENONE2-iodophenone2'-Iodoacetophenone>2''-IODOACETOPHENONE 97%2'-IODOACETOPHENONE, 99+%2'-Iodoacetophenone, 98+%
Ethanone, 1-(2-iodophenyl)-1-acetyl-2-iodobenzene2 inverted exclamation mark -IodoacetophenoneEthanone, 1-(iodophenyl)-1-(2-Iodo-phenyl)-ethanone2-acetyliodobenzeneNSC466252 -Iodoacetophenone
データベース識別子
- CAS
2142-70-3- PubChem CID
- 240431
- DTXSID
DTXSID30286592- EC Number
- 678-571-6
- Nikkaji
- J456.470G
物性
構造計算による物性補完中
- XLogP
- 2.3
- 極性表面積
- 17.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 1
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 133
物理化学的性質
- 融点
- 71 · 71-73 °C
- 沸点
- 139 · 139-140°C 12mm
- 比重(密度)
- 1.72 g/mL · 1.72 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.618(lit.)
- 闪点
- 218 °F · 218 °F
- 貯蔵温度
- Keep in dark place,Sealed in dry,Room Temperature
- 外見
- 液体
- 比重
- 1.72 · 1.720
- 色
- クリアイエロー
- BRN
- 2325078 · 2325078
- InChI
- InChI=1S/C8H7IO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,1H3
- InChIKey
- XDXCBCXNCQGZPG-UHFFFAOYSA-N
- SMILES
- C(=O)(C1=CC=CC=C1I)C
- CAS データベース
- 2142 · 2142-70-3(CAS DataBase Reference)
化学的性質
化学的特性Clear yellow liquid
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 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (25%): 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
Hazard Classes and CategoriesAcute Tox. 4 (12.5%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (25%)
安全データ
- wgk
- 3
- hs_code
- 29147000
- risk_code
- 36/38
- 消防法
- 危-4-3-III
- hazard_code
- C
- safety_code
- 26-36-24/25
- hazard_class
- IRRITANT
- ストレージクラス
- 12 - Non Combustible Liquids
化学と産業
応用分野
用途有機合成原料。
使用2′-Iodoacetophenone (2-Iodoacetophenone) may be used in the synthesis of:indene derivativesdi-(o-acetylphenyl)acetyleneindenol derivative
一般的な説明2′-Iodoacetophenone is a halogenated aromatic ketone.
調製方法
製造方法2'-Iodoacetophenone can be synthesized by diazotization of 2-acetylaniline. To a solution of p-TsOH (22.80 g, 120 mmol) in CH3CN (160 mL) was added an aromatic amine (40 mmol). The resulting amine salt suspension was cooled to 0-5°C. A solution of NaNO2 (5.52 g, 80 mmol) in H2O (12 mL) and KI (16.6 g, 100 mmol) in H2O (12 mL) were added sequentially. The reaction mixture was stirred for 10 minutes, then allowed to warm to ambient temperature and stirred until all the amine was consumed. To the reaction mixture were then added H2O (700 mL), NaHCO3 (1M; until pH=9-10) and Na2S2O3 (2M, 80 mL). The reaction mixture was extracted with EtOAc and purified by column chromatography (hexanes:EtOAc, 9:1 v/v) to give 2'-iodoacetophenone:yellow oil in 94% yield.
上流・下流製品情報
上流原料
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