4-二氟甲氧基苯乙腈 | 41429-16-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-二氟甲氧基苯乙腈
• 中文别名: 对二氟甲氧基苯乙腈
• 英文名称: 2-(4-(difluoromethoxy)phenyl)acetonitrile
• 英文别名: (4-difluoromethoxy-phenyl)-acetonitrile；4-(Difluoromethoxy)phenylacetonitrile；2-[4-(difluoromethoxy)phenyl]acetonitrile
• CAS: 41429-16-7
• 化学式: C₉H₇F₂NO
• mdl: MFCD00236242
• 分子量: 183.157
• InChiKey: LSFWUQCOTXRZHH-UHFFFAOYSA-N

物化性质

• 沸点：
  262.4±35.0 °C(Predicted)
• 密度：
  1.213±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  33
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  TOXIC
• 海关编码：
  2926909090
• 危险性防范说明：
  P280,P310,P305+P351+P338
• 危险性描述：
  H302,H312,H319,H332
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-[4-(Difluoromethoxy)phenyl]acetonitrile
Synonyms:

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

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Section 3. Composition/information on ingredients.
Ingredient name: 2-[4-(Difluoromethoxy)phenyl]acetonitrile
CAS number: 41429-16-7

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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.

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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.

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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.

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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:

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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.

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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: C9H7F2NO
Molecular weight: 183.2

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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.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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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.

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

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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.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-二氟甲氧基苯乙腈 在 硼烷四氢呋喃络合物 、 甲醇 作用下， 以 四氢呋喃 为溶剂， 反应 23.15h， 生成 2-[4-(二氟甲氧基)苯基]乙胺
  参考文献：
  名称：

  Indole, indazole and indoline derivatives as CETP inhibitors

  摘要：

  本发明涉及以下式(I)的化合物： 其中-X-Y-, R1至R11和n如描述和权利要求中所定义，并且其药学上可接受的盐。这些化合物对于治疗和/或预防通过CETP抑制剂介导的疾病是有用的。

  公开号：

  US20060030613A1
• 作为产物：
  描述：

  4-(二氟甲氧基)苯甲基溴 在 四丁基溴化铵 作用下， 以 水 为溶剂， 生成 4-二氟甲氧基苯乙腈
  参考文献：
  名称：

  Combating arthropods with novel fluorine-containing phenylacetic acid

  摘要：

  该化合物的化学式为##STR1##，其中R代表拟除虫剂中常见的醇基团，R.sup.1代表C.sub.2-4-烷基，C.sub.2-4-烯基或环丙基，X代表H，卤素，烷基，烷氧基，OCHF.sub.2，SCHF.sub.2，SCClF.sub.2或SCF.sub.3，X.sup.1可以变化广泛或与X形成融合环，总体化合物必然含有氟原子，这些化合物具有杀虫作用。还显示了从具有化学式ROH的醇和具有化学式的甲苯进行的中间体和总体合成##STR2##。

  公开号：

  US04284643A1

文献信息

• CHEMOSELECTIVE METHYLENE HYDROXYLATION IN AROMATIC MOLECULES
  申请人：The Board of Trustees of the University of Illinois

  公开号：US20200087331A1

  公开（公告）日：2020-03-19

  A chemoselective and reactive Mn(CF 3 -PDP) catalyst system that enables for the first time the strategic advantages of late-stage aliphatic C—H hydroxylation to be leveraged in aromatic compounds. This discovery will benefit small molecule therapeutics by enabling the rapid diversification of aromatic drugs and natural products and identification of their metabolites.

  一种化学选择性和反应性的Mn(CF3-PDP)催化体系首次实现了后期脂肪族C—H羟基化在芳香化合物中的战略优势。这一发现将有助于小分子药物的快速多样化和芳香类药物以及天然产物的代谢产物的鉴定。
• [EN] AMIDO COMPOUNDS AND THEIR USE AS PHARMACEUTICALS<br/>[FR] COMPOSÉS AMIDO ET LEUR UTILISATION COMME PRODUITS PHARMACEUTIQUES
  申请人：INCYTE CORP

  公开号：WO2005110992A1

  公开（公告）日：2005-11-24

  The present invention relates to inhibitors of 11-ß hydroxyl steroid dehydrogenase type 1, antagonists of the mineralocorticoid receptor (MR), and pharmaceutical compositions thereof. The compounds of the invention can be useful in the treatment of various diseases associated with expression or activity of 11-ß hydroxyl steroid dehydrogenase type 1 and/or diseases associated with aldosterone excess.

  本发明涉及11-ß羟基类固醇脱氢酶类型1的抑制剂、矿皮质激素受体（MR）拮抗剂以及其药物组合物。该发明的化合物可用于治疗与11-ß羟基类固醇脱氢酶类型1的表达或活性以及醛固酮过量相关的各种疾病。
• Benzoylquinoiline derivatives
  申请人：NIHON BAYER AGROCHEM K.K.

  公开号：EP0669320A2

  公开（公告）日：1995-08-30

  Novel benzoylquinoline derivatives of the formula wherein R1 represents halogen, C1 -4 alkyl, C1 -4 haloalkoxy or C1 -4 haloalkyl, p represents an integer of 0 or 1, R2 represents halogen, nitro, cyano, C1-4 alkyl, C1-4 alkoxy, C1-4 alkylthio, C1-4 haloalkyl, C1-4 haloalkoxy or phenyl, and when m represents 2, then R2 may also represent methylenedioxy, m represents an integer of 0, 1, 2, 3, 4 or 5, R3 represents C1 -4 alkyl or C1 -4 haloalkyl, and n represents an integer of 0 or 1, and acid addition salts and metal salt complexes thereof, processes for the preparation of the new compounds and their use as fungicides.

  化合物的结构式为 其中， R1代表卤素、C1-4烷基、C1-4卤代烷氧基或C1-4卤代烷基； p代表0或1； R2代表卤素、硝基、氰基、C1-4烷基、C1-4烷氧基、C1-4烷硫基、C1-4卤代烷基、C1-4卤代烷氧基或苯基，当m为2时，R2还可以代表亚甲二氧基； m代表0、1、2、3、4或5； R3代表C1-4烷基或C1-4卤代烷基； n代表0或1； 此外，还包括它们的酸盐和金属盐络合物，以及制备这些新化合物的方法和它们作为杀真菌剂的用途。
• [EN] INDOLE, INDAZOLE OR INDOLINE DERIVATIVES<br/>[FR] DERIVES D'INDOLE, D'INDAZOLE OU D'INDOLINE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2006013048A1

  公开（公告）日：2006-02-09

  The present invention relates to compounds of formula (I), wherein -X-Y-, Rl to R11 and n are as defined in the description and claims, and pharmaceutically acceptable salts thereof. The compounds are useful for the treatment and/or prevention of diseases which are mediated by CETP inhibitors.

  本发明涉及式（I）化合物，其中-X-Y-，R1至R11和n如描述和权利要求所定义，并且其药学上可接受的盐。该化合物对于治疗和/或预防由CETP抑制剂介导的疾病是有用的。
• Combating arthropods with fluorine-containing phenylacetic acid esters
  申请人：Bayer Aktiengesellschaft

  公开号：US04405639A1

  公开（公告）日：1983-09-20

  Fluorine-containing phenylacetic acid esters of the formula ##STR1## in which R represents the radical of an alcohol customary in the case of pyrethroids, R.sup.1 represents C.sub.2-4 -alkyl, C.sub.2-4 -alkenyl or cyclopropyl, X represents H, halogen, alkyl, alkoxy, OCHF.sub.2, SCHF.sub.2, SCClF.sub.2 or SCF.sub.3 and X.sup.1 can vary widely or form a fused ring with X, the overall compound necessarily containing a fluorine atom, which compounds possess arthropodicidal properties. Intermediates therefor and an overall synthesis from an alcohol of the formula ROH and a toluene of the formula ##STR2## are also shown.

  化学式为##STR1##的含氟苯乙酸酯，其中R代表在拟除虫剂中通常使用的醇基团，R.sup.1代表C.sub.2-4-烷基，C.sub.2-4-烯基或环丙基，X代表H，卤素，烷基，烷氧基，OCHF.sub.2，SCHF.sub.2，SCClF.sub.2或SCF.sub.3，X.sup.1可以广泛变化或与X形成融合环，整个化合物必须含有氟原子，这些化合物具有杀虫性能。还显示了其中间体和从公式为ROH的醇和公式为##STR2##的甲苯中的总合成。