2',3',4'-トリクロロアセトフェノン
2',3',4'-Trichloroacetophenone
基本情報
- CAS
13608-87-2- 標準SMILES
CC(=O)c1ccc(Cl)c(Cl)c1Cl- InChIKey
BXJZZJYNVIDEKG-UHFFFAOYSA-N- 分子式
- C8H5Cl3O
- 平均分子量
- 223.5 g/mol
- 単同位体質量
- 221.94059782
概要
2',3',4'-trichloroacetophenone is a dark gold-colored solid. (NTP, 1992)
名称と識別子
- 優先名称
- 2',3',4'-Trichloroacetophenone
- IUPAC
- 1-(2,3,4-trichlorophenyl)ethanone
- 現地名
- 2',3',4'-トリクロロアセトフェノン
- 英語名
- 2',3',4'-Trichloroacetophenone
- 分子式
- C8H5Cl3O
- 分子量
- 223.48
名称と別名
2',3',4'-TRICHLOROACETOPHENONE1-(2,3,4-Trichlorophenyl)ethanone2,3,4-TrichloroacetophenoneCCRIS 785DTXSID2022256EINECS 237-092-9UNII-8HVD33N7858HVD33N785DTXCID502256BXJZZJYNVIDEKG-UHFFFAOYSA-TRICHLOROACETOPHENONE, 2',3',4'-UN1759
名称をさらに表示
2',3',4'-トリクロロアセトフェノン2',3',4'-トリクロロアセトフェノン 塩化物2′,3′,4′-トリクロロアセトフェノン1-(2,3,4-トリクロロフェニル)エタン-1-オン2',3',4'-TrichloroacetonphenoneEthanone, 1-2,3,4-trichlorophenylAcetophenone, 2',3',4'-trichloro-2',3',4'-Trichloroacetophenone,95%2-Chloro-(3,4-dichlorophenyl)ethanone3,4-dichlorophenacyl chloride ,2-chloro-(3,4-dichlorophenyl)ethanone
RefChem:800082',3',4'TrichloroacetophenoneBXJZZJYNVIDEKG-UHFFFAOYSA-NInChI=1/C8H5Cl3O/c1-4(12)5-2-3-6(9)8(11)7(5)10/h2-3H,1H313608-87-21-(2,3,4-trichlorophenyl)ethan-1-oneEthanone, 1-(2,3,4-trichlorophenyl)-MFCD00000542
データベース識別子
- CAS
13608-87-2- PubChem CID
- 26132
- DTXSID
DTXSID2022256- ChEMBL
CHEMBL1870723- UNII
- 8HVD33N785
- EC Number
- 237-092-9
- Nikkaji
- J265H
物性
構造計算による物性
- XLogP
- 3.5
- 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
- 12
- 形式電荷
- 0
- 複雑度
- 183
実験および物理化学的性質
Chemical ClassesOther Classes -> Aromatic Ketones, Halogenated
Solubilityless than 1 mg/mL at 68 °F (NTP, 1992)
Melting Point138 to 147 °F (NTP, 1992)
Physical Description
2',3',4'-trichloroacetophenone is a dark gold-colored solid. (NTP, 1992)
Dark gold-colored solid; [CAMEO] Melting point = 60-64 deg C; Insoluble in water; [MSDSonline]
物理化学的性質
- 融点
- 59 · 59-64 °C(lit.)
- 沸点
- 144 °C · 144 °C / 8mmHg
- 比重(密度)
- 1.4736 · 1.4736 (rough estimate)
- 屈折率
- 1.551 · 1.5510 (estimate)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- soluble in Methanol
- 外見
- powder to crystal
- 色
- White to Light yellow to Light orange
- BRN
- 1948674 · 1948674
- InChI
- 1S/C8H5Cl3O/c1-4(12)5-2-3-6(9)8(11)7(5)10/h2-3H,1H3
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
DOT LabelCorrosive
Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
Health Hazards
SYMPTOMS: Symptoms of exposure to a related compound include corrosion and lachrymation. Inhalation may be fatal as a result of spasm, inflammation and edema of the larynx and bronchi, chemical pneumonitis and pulmonary edema. Other symptoms of exposure to this related compound include burning sensation, coughing, wheezing, laryngitis, shortness of breath, headache, nausea and vomiting.
Hazards SummaryA corrosive substance that can cause severe injury to the skin, eyes, mucous membranes and respiratory tract; A lachrymator; May cause chemical pneumonitis after inhalation of high concentrations; [CAMEO] An irritant; [MSDSonline]
Reactive GroupKetones
Reactivity ProfileA related chemical is incompatible with strong oxidizers and strong bases. (NTP, 1992).
Air and Water ReactionsInsoluble in water.
Hazard Classes and Categories
化学と産業
応用分野
使用2′,3′,4′-Trichloroacetophenone was used in the effective stimulation of 1,2,3,4-tetrachlorodibenzo-p-dioxin (TeCDD) dechlorination.
一般的な説明Dark gold-colored solid.
関連反応
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化合物ノート
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