2,2-二氟-5-硝基-1,3-苯并二噁戊环 | 1645-96-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 中文名称: 2,2-二氟-5-硝基-1,3-苯并二噁戊环
• 中文别名: 2,2-二氟-5-硝基-1,3-苯并间二氧杂环戊烯
• 英文名称: 2,2-difluoro-5-nitrobenzo[d][1,3]dioxolane
• 英文别名: 2,2-Difluoro-5-nitro-1,3-benzodioxole
• CAS: 1645-96-1
• 化学式: C₇H₃F₂NO₄
• mdl: MFCD02250294
• 分子量: 203.102
• InChiKey: YCLXTFDBDIYVPZ-UHFFFAOYSA-N

物化性质

• 沸点：
  65-66°C/2mm
• 密度：
  1.65±0.1 g/cm3(Predicted)
• 闪点：
  65-66°C/2mm
• 稳定性/保质期：
  在常温常压下稳定，应避免氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  64.3
• 氢给体数：
  0
• 氢受体数：
  6

安全信息

• 危险等级：
  6.1
• 危险品标志：
  Xn
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R20/21/22,R36/37/38
• 海关编码：
  2932999099
• 包装等级：
  III
• 危险类别：
  6.1
• 危险品运输编号：
  UN2810
• 危险性防范说明：
  P261,P302+P352
• 危险性描述：
  H302+H312,H331

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 2,2-Difluoro-5-nitrobenzodioxole
Synonyms: 2,2-Difluoro-5-nitrobenzo[d][1,3]dioxole

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H331: Toxic if inhaled
H302: Harmful if swallowed
H312: Harmful in contact with skin
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
P280: Wear protective gloves/protective clothing/eye protection/face protection
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P311: Call a POISON CENTER or doctor/physician
P405: Store locked up

---

Section 3. Composition/information on ingredients.
Ingredient name: 2,2-Difluoro-5-nitrobenzodioxole
CAS number: 1645-96-1

---

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.
Storage: Store in closed vessels.

---

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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H3F2NO4
Molecular weight: 203.1

---

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
UN Number: UN2810 Class: 6.1 Packing group: III
Proper shipping name: TOXIC, LIQUIDS, ORGANIC, N.O.S. OR TOXIC, LIQUIDS, ORGANIC, N.O.S. INHALA-
TION HAZARD, PACKING GROUP I, ZONE A OR B (2,2-Difluoro-5-nitrobenzodioxole)

---

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：

  2,2-二氟-5-硝基-1,3-苯并二噁戊环 在 5%-palladium/activated carbon 、 氢气 作用下， 以 甲醇 为溶剂， 40.0 ℃ 、200.0 kPa 条件下， 反应 4.0h， 以67.05%的产率得到5-氨基-2,2-二氟-1,3-苯并二噁唑
  参考文献：
  名称：

  一种杀菌剂及其应用

  摘要：

  本发明涉及农业技术领域，特别是涉及杀菌剂，所述杀菌剂含有式(A)所示化合物：其中X1，X2选自氟；R1，R2选自甲基、乙基、丙基、丁基、戊基、己基、苯基。

  公开号：

  CN109053704A
• 作为产物：
  描述：

  5-nitrobenzo[1,3]dioxole-2-thione 在 三氟化溴 作用下， 以 氯仿 为溶剂， 以85%的产率得到2,2-二氟-5-硝基-1,3-苯并二噁戊环
  参考文献：
  名称：

  Constructing the OCF₂O Moiety Using BrF₃

  摘要：

  A general preparation for aromatic and aliphatic, cyclic as well as linear, symmetric and asymmetric difluoromethylenedioxy derivatives is described. The alcohols were reacted with thiophosgene to give thiocarbonates, which in turn were reacted with BrF(3). The fluorination step is complete in seconds with moderate to high yields under mild conditions.

  DOI：

  10.1021/jo801116n

文献信息

• TYK2 INHIBITORS AND USES THEREOF
  申请人：Nimbus Lakshmi, Inc.

  公开号：US20160251376A1

  公开（公告）日：2016-09-01

  The present invention provides compounds, compositions thereof, and methods of using the same for the inhibition of TYK2, and the treatment of TYK2-mediated disorders.

  本发明提供了化合物、其组合物以及使用这些化合物来抑制TYK2并治疗TYK2介导的疾病的方法。
• 一种杀菌剂及其应用
  申请人：李金铃

  公开号：CN109053704A

  公开（公告）日：2018-12-21

  本发明涉及农业技术领域，特别是涉及杀菌剂，所述杀菌剂含有式(A)所示化合物：其中X1，X2选自氟；R1，R2选自甲基、乙基、丙基、丁基、戊基、己基、苯基。
• Herbicides
  申请人：RHONE POULENC AGRICULTURE LTD.

  公开号：EP0634413A1

  公开（公告）日：1995-01-18

  The invention provides compounds of formula:    wherein R and R¹ independently represent hydrogen, optionally halogenated alkyl alkenyl or alkynyl; -(-CR³R⁴)n-(optionally subtituted phenyl); -(-CR³R⁴)nHet; or -(-CR³R⁴)n-Ar, wherein Ar is an optionally substituted bicycle;    wherein at least one of the groups R and R¹ represents -(-CR³R⁴)n-Ar;    R² represents R⁵ or optionally substituted phenyl;    X is oxygen or sulphur; m is 0, 1, 2 or 3;    R³ and R⁴, independently represent hydrogen, alkyl or haloalkyl;    R⁵ is halogen, optionally halogenated alkyl, alkenyl or alkynyl; or a group selected from cyano, nitro, -CO₂R⁶, -S(O)pR⁶, -NR³R⁴, -COR⁶, -S(O)pR⁷, -CO₂R⁷, -OR⁷, -CONR³R⁴, -OSO₂R⁷, -OSO₂R⁸, -OCH₂R⁷, -N(R³)COR⁸, -N(R³)SO₂R⁸, -N(R³)SO₂R⁷, -SO₂NR³R⁴, -Si(R⁸)₃ and -OR⁶;    n is zero, 1 or 2; q is zero or an integer from 1 to 5;    Het represents an optionally substituted heterocycle;    R⁶ represents hydrogen, alkyl or haloalkyl;    p is zero, one or two; r is one or two;    R⁷ represents optionally substituted phenyl;    R⁸ represents alkyl or haloalkyl;    R⁶¹ and R⁶² independently represent hydrogen, halogen, alkyl or haloalkyl;    and agriculturally acceptable salts thereof;    which possess utility as herbicides.

  该发明提供了以下结构的化合物：其中R和R¹分别代表氢、可选择卤代的烷基、烯烃基或炔基；-(-CR³R⁴)n-(可选择取代的苯基)；-(-CR³R⁴)nHet；或-(-CR³R⁴)n-Ar，其中Ar是可选择取代的双环；其中至少一个基团R和R¹代表-(-CR³R⁴)n-Ar；R²代表R⁵或可选择取代的苯基；X为氧或硫；m为0、1、2或3；R³和R⁴独立地代表氢、烷基或卤代烷基；R⁵为卤素、可选择卤代的烷基、烯烃基或炔基；或从氰基、硝基、-CO₂R⁶、-S(O)pR⁶、-NR³R⁴、-COR⁶、-S(O)pR⁷、-CO₂R⁷、-OR⁷、-CONR³R⁴、-OSO₂R⁷、-OSO₂R⁸、-OCH₂R⁷、-N(R³)COR⁸、-N(R³)SO₂R⁸、-N(R³)SO₂R⁷、-SO₂NR³R⁴、-Si(R⁸)₃和-OR⁶中选择的基团；n为零、1或2；q为零或从1到5的整数；Het代表可选择取代的杂环；R⁶代表氢、烷基或卤代烷基；p为零、一或二；r为一或二；R⁷代表可选择取代的苯基；R⁸代表烷基或卤代烷基；R⁶¹和R⁶²独立地代表氢、卤素、烷基或卤代烷基；及其农业可接受的盐；具有除草剂的用途。
• [EN] TYK2 INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS DE TYK2 ET LEURS UTILISATIONS
  申请人：NIMBUS LAKSHMI INC

  公开号：WO2016138352A1

  公开（公告）日：2016-09-01

  The present invention provides compounds, compositions thereof, and methods of using the same for the inhibition of TYK2, and the treatment of TYK2-mediated disorders.
• [EN] CYCLOPROPYL-(HETERO)ARYL-SUBSTITUTED ETHYLSULPHONYLPYRIDINE DERIVATIVES<br/>[FR] DÉRIVÉS D'ÉTHYLSULFONYLPYRIDINE À SUBSTITUTION CYCLOPROPYLE- (HÉTÉRO)ARYLE
  申请人：[en]BOEHRINGER INGELHEIM VETMEDICA GMBH

  公开号：WO2023036934A1

  公开（公告）日：2023-03-16

  The present invention relates to cyclopropyl-(hetero)aryl substituted ethylsulphonyl-pyridine derivatives of formula (I),wherein the variables are as defined in the description and in the claims, which can be used as antiparasitic agents for the treatment, prevention and/or control of parasitic infections and/or infestations in animals.