6-氟-2(3H)-苯并噁唑酮 | 2923-94-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑类
• 中文名称: 6-氟-2(3H)-苯并噁唑酮
• 英文名称: 6-fluorobenzo[d]oxazol-2(3H)-one
• 英文别名: 6-fluoro-3H-benzooxazol-2-one；6-Fluoro-1,3-benzoxazol-2(3H)-one；6-fluoro-3H-1,3-benzoxazol-2-one
• CAS: 2923-94-6
• 化学式: C₇H₄FNO₂
• mdl: MFCD11845132
• 分子量: 153.113
• InChiKey: XFHJMCQRLBZIDO-UHFFFAOYSA-N

物化性质

• 熔点：
  190-195℃
• 密度：
  1.440±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  38.3
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• WGK Germany：
  2
• 海关编码：
  2934999090
• 危险性防范说明：
  P264,P280,P302+P352,P305+P351+P338,P332+P313,P337+P313,P362
• 危险性描述：
  H315,H319
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 6-Fluoro-3H-1,3-benzoxazol-2-one
Synonyms:

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

---

Section 3. Composition/information on ingredients.
Ingredient name: 6-Fluoro-3H-1,3-benzoxazol-2-one
CAS number: 2923-94-6

---

Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

---

Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

---

Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

---

Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels, refrigerated.
Storage:

---

Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

---

Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C7H4FNO2
Molecular weight: 153.1

---

Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen fluoride.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  6-氟-2(3H)-苯并噁唑酮 在 硫酸 、 硝酸 、 铁粉 、 氯化铵 、 溶剂黄146 作用下， 以 乙醇 、 水 为溶剂， 反应 17.0h， 生成 2-(6-fluoro-2-oxo-2,3-dihydrobenzo-[d]oxazol-5-yl)-4,5,6,7-tetrahydro-1H-isoindole-1,3-(2H)-dione
  参考文献：
  名称：

  含烷氧羰基取代2-苯并恶唑啉酮的四氢异吲哚啉-1,3-二酮衍生物的设计，合成和除草活性

  摘要：

  几个不同的烷氧基羰基取代的2-苯并恶唑啉酮基团已被掺入四氢异吲哚啉-1,3-二酮骨架中，以提供25种化合物（1a - 1u和2a - 2d）。这些化合物的结构通过1 H和13 C NMR，HRMS和X射线单晶衍射确定。这些化合物的一些（1克，1H，1J，1K）显示出优异的除草活性对苘麻，反枝苋和稗在375克活性成分的速率·公顷-1。其中，化合物1H和1J显示针对最好苗后除草效果苘麻与ED 50个的值1.8和5.3克活性成分·公顷-1，分别，这是优于市售的氟锁草醚（44.3克AI·哈-1）。田间试验表明，化合物1h具有与高浓度activity去津相似的除草活性，并且发现玉米比ize去津更安全。因此，这项研究的结果表明，化合物1h可用作玉米田出苗后的除草剂。

  DOI：

  10.1002/cjoc.201500046
• 作为产物：
  描述：

  4-氟-2-羟基苯乙酮 在 sodium azide 、 碘 、 碳酸氢钠 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 以57%的产率得到6-氟-2(3H)-苯并噁唑酮
  参考文献：
  名称：

  分子碘介导的多米诺反应合成苯甲酰胺，2,2-二叠氮苯并呋喃-3（2 H）-酮和苯并恶唑啉酮

  摘要：

  AbstractA simple and efficient domino protocol has been developed for the preparation of biologically important benzamides, 2,2‐diazidobenzofuran‐3(2H)‐ones and benzoxazolones from various structurally and electronically divergent acetophenones and ortho‐hydroxyacetophenones in the presence of molecular iodine, sodium azide and sodium bicarbonate at 100 °C in good to excellent yields.magnified image

  DOI：

  10.1002/adsc.201300668

文献信息

• Herbicidal glutaramic acids and derivatives
  申请人：Rohm and Haas Company

  公开号：US05238908A1

  公开（公告）日：1993-08-24

  This invention relates to glutaramic acids and derivatives exhibiting herbicidal activity having the structure ##STR1## wherein A is a carboxylic acid or a derivative thereof, D is CH or N, and R, R.sup.1, R.sup.2, T, X, Y, and Z are as defined within, compositions containing these compounds and methods of controlling weeds with these compounds.

  这项发明涉及具有以下结构的表现出除草活性的谷氨酸和衍生物##STR1##其中A是羧酸或其衍生物，D是CH或N，R、R.sup.1、R.sup.2、T、X、Y和Z的定义如内所述，包含这些化合物的组合物以及使用这些化合物控制杂草的方法。
• General and efficient synthesis of benzoxazol-2(3H)-ones: evolution of their anti-cancer and anti-mycobacterial activities
  作者：K. Indrasena Reddy、C. Aruna、K. Sudhakar Babu、V. Vijayakumar、M. Manisha、J. Padma Sridevi、P. Yogeeswari、D. Sriram

  DOI：10.1039/c4ra07123a

  日期：——

  A novel class of benzo[d]oxazol-2(3H)-one derivatives has been synthesized and their in vitro cytotoxicity against human pancreatic adenocarcinoma and human non-small cell lung carcinoma cancer cell lines was evaluated.

  已经合成了一类新型的苯并[d]恶唑-2(3H)-酮衍生物，并评估了它们对人类胰腺腺癌和非小细胞肺癌细胞系的体外细胞毒性。

• Herbicidal glutarimides
  申请人：Rohm and Haas Company

  公开号：US05393735A1

  公开（公告）日：1995-02-28

  This invention relates to glutarimide compounds exhibiting herbicidal activity having the structure ##STR1## wherein A is carbonyl, thiocarbonyl or methylene, A.sup.1 is carbonyl or methylene, Q is O or (CH.sub.2).sub.n where n is 0 or 1, D is CH or N and R, R.sup.1, R.sup.2, T, X, Y and Z are as defined within, compositions containing these compounds and methods of using these compounds as herbicides and algicides.

  这项发明涉及具有杀草活性的戊二酰亚胺化合物，其结构为##STR1##其中A是羰基、硫代羰基或亚甲基，A.sup.1是羰基或亚甲基，Q是O或(CH.sub.2).sub.n，其中n为0或1，D是CH或N，R、R.sup.1、R.sup.2、T、X、Y和Z的定义如内所述，包含这些化合物的组合物以及使用这些化合物作为除草剂和杀藻剂的方法。
• Benzimidazolidinone derivatives as muscarinic agents
  申请人：——

  公开号：US20030100545A1

  公开（公告）日：2003-05-29

  Benzimidazolidinone derivative compounds, which increase acetylcholine signaling or effect in the brain, and highly selective muscarinic agonists, particularly for the M 1 and/or M 4 receptor subtypes, pharmaceutical compositions comprising the same, as well as methods of treating psychosis using these compounds are disclosed.

  苯并咪唑啉酮衍生物化合物，可增加乙酰胆碱在大脑中的信号传导或作用，并且高度选择性的肌碱受体激动剂，特别是针对M1和/或M4受体亚型，还公开了包含这些化合物的药物组合物，以及使用这些化合物治疗精神病的方法。
• Design and synthesis of novel benzo[d]oxazol-2(3H)-one derivatives bearing 7-substituted-4-enthoxyquinoline moieties as c-Met kinase inhibitors
  作者：Dong Lu、Aijun Shen、Yang Liu、Xia Peng、Weiqiang Xing、Jing Ai、Meiyu Geng、Youhong Hu

  DOI：10.1016/j.ejmech.2016.03.027

  日期：2016.6

  1 and 7a with c-Met kinase led to the identification of benzo[d]oxazol-2(3H)-one-quinolone derivatives as potential inhibitors of this enzyme. A molecular hybrid strategy, using a 4-ethoxy-7-substituted-quinoline core and a benzo[d]oxazol-2(3H)-one scaffold, was employed to design members of this family for study as inhibitors of the kinase and proliferation of EBC-1 cells. Most of the substances were

  分析与c-Met激酶对接1和7a的研究结果，从而鉴定出苯并[ d ]恶唑-2（3H）-一喹诺酮衍生物作为该酶的潜在抑制剂。使用4-乙氧基-7-取代的喹啉核心和苯并[ d ]恶唑-2（3H）-1支架的分子杂交策略来设计该家族的成员，以研究其作为激酶和增殖的抑制剂EBC-1细胞。发现大多数物质显示出良好的至出色的c-Met激酶抑制活性。结构-活性关系（SAR）研究的结果导致发现具有IC 50的苯并[ d ]恶唑-2（3H）-一喹诺酮13 对c-Met激酶为1 nM的值，对EBC-1细胞系增殖为5 nM的值。