基本信息
- 标准SMILES
O=C1Cc2cc(F)ccc2N1- InChIKey
DDIIYGHHUMKDGI-UHFFFAOYSA-N- 分子式
- C8H6FNO
- 平均分子量
- 151.14 g/mol
- 单同位素质量
- 151.04334198
名称与标识
- 首选名称
- 5-fluoro-1,3-dihydro-2H-indol-2-one
- IUPAC
- 5-fluoro-1,3-dihydroindol-2-one
- 中文名
- 5-氟吲哚-2-酮
- 英文名
- 5-Fluoro-2-oxindole
- 分子式
- C8H6FNO
- 分子量
- 151.14
名称与别名
展开更多名称
数据库标识
- CAS
56341-41-4- PubChem CID
- 3731012
- DTXSID
DTXSID40395649- ChEMBL
CHEMBL6148002- UNII
- 4EW64J5JHC
- EC Number
- 638-803-9
- Nikkaji
- J416.476H
性质
结构计算性质
- XLogP
- 1.3
- 极性表面积
- 29.1 Ų
- 氢键供体
- 1
- 氢键受体
- 2
- 可旋转键
- 0
- 重原子
- 11
- 形式电荷
- 0
- 复杂度
- 183
物理化学性质
- 熔点
- 143 · 143-147 °C (lit.)
- 沸点
- 307.2 · 307.2±42.0 °C(Predicted)
- 密度
- 1.311 · 1.311±0.06 g/cm3(Predicted)
- 储存条件
- Sealed in dry,Room Temperature
- 溶解度
- Chloroform (Slightly), Methanol (Slightly)
- 形态
- Powder or Crystalline Powder
- 酸度系数(pKa)
- 12.99 · 12.99±0.20(Predicted)
- 颜色
- White to pale brown
- 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 数据库
- 56341 · 56341-41-4(CAS DataBase Reference)
化学性质
5-氟吲哚-2-酮常温常压下为白色至淡黄色固体粉末,具有一定的刺激性气味,不溶于水但是可溶于常见的有机溶剂。其结构中含有一个氟原子和酰胺单元,具有较好的化学稳定性,一般情况下不会发生分解。
安全与法规
GHS分类
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.
危害信息
安全数据
- wgk
- 3
- hazard_note
- Irritant/Keep Cold
- 危险等级
- IRRITANT, KEEP COLD
- 存储类别
- 13 - Non Combustible Solids
- 安全说明
- 22-24/25-45-36/37/39-27-26
- 海关编码
- 29339900
- 危险品标志
- Xi,C
- 危险类别码
- 36/37/38-34
化学与工业
应用领域
用途5-氟吲哚-2-酮可用作有机合成及医药化学中间体,多用于药物分子和具有生物活性的有机功能分子的合成。
应用5-氟吲哚-2-酮为酮类有机物,可用作制备舒尼替尼的中间体。
上下游产品信息
上游原料
下游产品
试剂价格
- H32176 · 1g
- 5-氟吲哚-2-酮, 97%5-Fluorooxindole, 97% — 701元
- F0699 · 1G
- 5-氟吲哚酮5-Fluorooxindole — 20元
供应商50 家
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