基本情報
- 標準SMILES
O=C1Cc2cc(F)ccc2N1- InChIKey
DDIIYGHHUMKDGI-UHFFFAOYSA-N- 分子式
- C8H6FNO
- 平均分子量
- 151.14 g/mol
- 単同位体質量
- 151.04334198
名称と識別子
- 優先名称
- 5-fluoro-1,3-dihydro-2H-indol-2-one
- IUPAC
- 5-fluoro-1,3-dihydroindol-2-one
- 現地名
- 5-フルオロオキシインドール
- 英語名
- 5-Fluoro-2-oxindole
- 分子式
- C8H6FNO
- 分子量
- 151.14
名称と別名
名称をさらに表示
データベース識別子
- CAS
56341-41-4- PubChem CID
- 3731012
- DTXSID
DTXSID40395649- ChEMBL
CHEMBL6148002- UNII
- 4EW64J5JHC
- EC Number
- 638-803-9
- Nikkaji
- J416.476H
物性
構造計算による物性
- XLogP
- 1.3
- 極性表面積
- 29.1 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 0
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 183
物理化学的性質
- 融点
- 143 · 143-147 °C (lit.)
- 沸点
- 307.2 · 307.2±42.0 °C(Predicted)
- 比重(密度)
- 1.311 · 1.311±0.06 g/cm3(Predicted)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- クロロホルム(微量)、メタノール(微量)
- 酸解離定数(Pka)
- 12.99 · 12.99±0.20(Predicted)
- 外見
- 粉末または結晶性粉末
- 色
- 白色~薄茶色
- InChI
- InChI=1S/C8H6FNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
- InChIKey
- DDIIYGHHUMKDGI-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=C(F)C=C2)CC1=O
- CAS データベース
- 56341 · 56341-41-4(CAS DataBase Reference)
化学的性質
化学的特性Light Yellow Crystalline
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 2.7% (1 of 37) of reports.
Danger
H301 (78.4%): Toxic if swallowed [Danger Acute toxicity, oral];H315 (18.9%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (18.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (18.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 37 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 37 reports by companies.;There are 3 notifications provided by 36 of 37 reports by companies with hazard statement code(s).;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
安全データ
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 36/37/38-34
- hazard_code
- Xi,C
- hazard_note
- Irritant/Keep Cold
- safety_code
- 22-24/25-45-36/37/39-27-26
- hazard_class
- IRRITANT, KEEP COLD
- ストレージクラス
- 13 - Non Combustible Solids
化学と産業
応用分野
使用5-Fluoro-2-oxindole (cas# 56341-41-4) is a compound useful in organic synthesis.
調製方法
製造方法synthesis of 5-fluoro-2-oxindole: 4-fluoroaniline was used as the starting material, reacted with chloral hydrate and hydroxylamine hydrochloride to generate 4-fluoroisonitrosoacetanilide, and then cyclized under the action of concentrated sulfuric acid to form the compound 5-fluoroisatin was finally obtained by wolff-kishner-huang minlon reduction to obtain 5-fluoro-2-oxindole with a total yield of 66%.
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
関連反応
関連ノート
読み込み中…