2-二甲基氨-6-氟苯甲腈 | 96994-73-9

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯腈系列
• 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: 2-二甲基氨-6-氟苯甲腈
• 中文别名: 2-(二甲基氨基)-6-氟苯甲腈
• 英文名称: 2-(dimethylamino)-6-fluorobenzonitrile
• 英文别名: 2-Dimethylamino-6-fluorobenzonitrile
• CAS: 96994-73-9
• 化学式: C₉H₉FN₂
• mdl: MFCD00052221
• 分子量: 164.182
• InChiKey: WWNKVUULRIWDJZ-UHFFFAOYSA-N

物化性质

• 沸点：
  65-70°C 0,5mm
• 密度：
  1.13±0.1 g/cm3(Predicted)
• 闪点：
  131-135°C/5mm
• 稳定性/保质期：
  常温常压下稳定，应避免与强氧化剂接触。

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  27
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  6.1
• 危险品标志：
  Xn,T
• 安全说明：
  S23,S36/37/39
• 危险类别码：
  R20/21/22,R36/38
• 海关编码：
  2926909090
• 包装等级：
  III
• 危险类别：
  6.1
• 危险品运输编号：
  3276
• 危险性防范说明：
  P261,P264,P270,P271,P302+P352,P305+P351+P338,P330,P362,P403+P233,P501
• 危险性描述：
  H302+H312+H332,H315,H319,H335
• 储存条件：
  密封储存，应置于阴凉、干燥的库房中，并远离氧化剂。

SDS

Name:	2-(Dimethylamino)-6-fluorobenzonitrile 97% Material Safety Data Sheet
Synonym:
CAS:	96994-73-9

Section 1 - Chemical Product MSDS Name:2-(Dimethylamino)-6-fluorobenzonitrile 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
96994-73-9	2-(Dimethylamino)-6-fluorobenzonitrile	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 96994-73-9: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 94 - 96 deg C @0.6mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C9H9FN2
Molecular Weight: 164

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 96994-73-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-(Dimethylamino)-6-fluorobenzonitrile - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: NITRILES, LIQUID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 96994-73-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 96994-73-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 96994-73-9 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-二甲基氨-6-氟苯甲腈 在 硫酸 作用下， 以 水 、 异丙醇 为溶剂， 反应 21.0h， 生成 2-(二甲基氨基)-6-(甲基氨基)苯甲酸
  参考文献：
  名称：

  Synthesis and Biological Evaluation of New 1,2-Dihydro-4-hydroxy-2-oxo-3-quinolinecarboxamides for Treatment of Autoimmune Disorders:  Structure−Activity Relationship

  摘要：

  Roquinimex-related 3-quinolinecarboxamide derivatives were prepared and evaluated for treatment of autoimmune disorders. The compounds were tested in mice for their inhibitory effects on disease development in the acute experimental autoimmune encephalomyelitis model and selected compounds in the beagle dog for induction of proinflammatory reaction. Structure-activity relationships are discussed. Compound 8c, laquinimod, showed improved potency and superior toxicological profile compared to the lead compound roquinimex (1b, Linomide) and was selected for clinical studies (currently in phase II).

  DOI：

  10.1021/jm031044w
• 作为产物：
  描述：

  2,6-二氟苯腈 生成 2-二甲基氨-6-氟苯甲腈
  参考文献：
  名称：

  HYNES, J. B.;PATHAK, A.;PANOS, C. H.;OKEKE, C. C., CHEM. AND BIOL. PTERIDINES, 1986. PTERIDINES AND FOLIC ACID DERIV. PROC. +

  摘要：

  DOI：

文献信息

• Electrooptic chromophores with large optical birefringence for applications at high speed and short wavelengths
  申请人：McGinniss D. Vincent

  公开号：US20060106262A1

  公开（公告）日：2006-05-18

  Disclosed is a series of materials, which exhibit large birefringence under the influence of an applied electric field. These materials are capable of switching this large birefringence with a characteristic time on the order of 1 microsecond or less. In addition, these materials have good optical loss at this wavelength, and are stable under irradiation. These materials are suitable for fabrication of optical devices such a variable optical attenuators, switches, and modulators that respond in these time frames or slower. These materials are also suitable for use across a wide range of wavelengths. As a second component of this invention, some of these novel materials exhibit these desired optical properties (large birefringence, low loss, stability under illumination) at wavelengths as short as about 400 nm. These materials are suitable for fabrication of optical devices operating at or about 405 nm, where conventional EO materials strongly absorb and/or quickly degrade.

  披露了一系列材料，这些材料在受到外加电场影响下表现出较大的双折射。这些材料能够在大约1微秒或更短的时间内切换这种较大的双折射。此外，这些材料在这个波长下具有良好的光学损耗，并且在辐照下稳定。这些材料适用于制造像可变光学衰减器、开关和调制器等在这些时间范围或更慢响应的光学器件。这些材料也适用于在广泛波长范围内使用。作为本发明的第二个组成部分，一些新型材料在约400纳米的波长下展现出这些理想的光学特性（较大的双折射、低损耗、辐照下的稳定性）。这些材料适用于制造在或约405纳米波长下运行的光学器件，传统的电光材料在这个波长下会强烈吸收和/或迅速降解。
• [EN] TRICYCLIC COMPOUNDS AND THEIR USE AS MGLUR1 ANTAGONISTS<br/>[FR] COMPOSES TRICYCLIQUES ET LEUR UTILISATION COMME ANTAGONISTES DU MGLUR1
  申请人：SCHERING CORP

  公开号：WO2006002051A1

  公开（公告）日：2006-01-05

  In its many embodiments, the present invention provides tricyclic compounds of Formula (I) (wherein J1-J4, X, and R1-R5 are as defined herein) useful as metabotropic glutamate receptor (mGluR) antagonists, particularly as selective metabotropic glutamate receptor 1 antagonists, pharmaceutical compositions containing the compounds, and methods of treatment using the compounds and compositions to treat diseases associated with metabotropic glutamate receptor (e.g., mGluR1) such as, for example, pain, migraine, anxiety, urinary incontinence and neurodegenerative diseases such Alzheimer's disease.

  在其多种实施方式中，本发明提供了式(I)的三环化合物（其中J1-J4，X和R1-R5如本文所定义），作为代谢型谷氨酸受体（mGluR）拮抗剂，特别是选择性代谢型谷氨酸受体1拮抗剂，含有该化合物的制药组合物，以及使用该化合物和组合物治疗与代谢型谷氨酸受体（例如mGluR1）相关的疾病的治疗方法，如疼痛，偏头痛，焦虑，尿失禁和神经退行性疾病，例如阿尔茨海默病。
• A New Class of Diaryl Ether Herbicides: Structure–Activity Relationship Studies Enabled by a Rapid Scaffold Hopping Approach
  作者：Christopher A. Kalnmals、Zoltan L. Benko、Adel Hamza、Karla Bravo-Altamirano、Thomas L. Siddall、Moriah Zielinski、Hudson K. Takano、Dilpreet S. Riar、Norbert M. Satchivi、Joshua J. Roth、Jeffrey B. Church

  DOI：10.1021/acs.jafc.3c01285

  日期：2023.11.29

  development of a novel class of diaryl ether herbicides. After the discovery of a phenoxybenzoic acid with modest herbicidal activity, optimization led to several molecules with improved control of broadleaf and grass weeds. To facilitate this process, we first employed a three-step combinatorial approach, then pivoted to a one-step Ullmann-type coupling that provided faster access to new analogs. After determining

  我们报告了一类新型二芳基醚除草剂的开发。在发现具有适度除草活性的苯氧基苯甲酸后，优化产生了几种对阔叶杂草和禾本科杂草具有更好控制效果的分子。为了促进这一过程，我们首先采用三步组合方法，然后转向一步乌尔曼型耦合，以更快地获得新的类似物。在确定我们的基准二芳基醚的主要靶位点是乙酰乳酸合酶（ALS）后，我们进一步利用这种铜催化的方法进行支架跳跃活动，希望发现一种具有较少记录的耐药病例的额外作用模式。我们全面、系统的研究表明，虽然该领域的除草活性似乎与 ALS 抑制完全相关，但我们的分子代表了结构独特的 2 类除草剂。本文描述了导致我们得出这一结论的结构-活性关系。
• Method of treating haematologic diseases and pharmaceutical compositions to be used therefor
  申请人：DUPHAR INTERNATIONAL RESEARCH B.V

  公开号：EP0324521A2

  公开（公告）日：1989-07-19

  The present invention relates to a method of treating hematopoietic diseases in a warm-blooded living being by administration of a composition comprising at least one compound of the general formula wherein R₁ is a phenyl group, a C₁-C₁₆ alkyl group, a C₆-C₁₂ (bridged) cycloalkyl group, a cyclohexadienyl group, a styryl group, a phenyl(C₁-C₄)alkyl group, an N-oxypyridyl group or a heteroaryl group having 1 or 2 nitrogen atoms in its nucleus, which groups may be substituted with one or more substituents selected from the group consisting of halogen, C₁-C₆ alkyl, C₁-C₄ haloalkyl, C₁-C₄ alkoxy, C₁-C₄ haloalkoxy, C₁-C₄ alkylthio, C₁-C₄ haloalkylthio, nitro, hydroxy, C₁-C₅ alkanoyloxy and amino, which amino group may be substituted with a C₂-C₅ alkanoyl group or with 1 or 2 C₁-C₄ alkyl groups which, together with the amino N, may form a heterocyclic ring; X is an oxygen atom or a sulphur atom; R₃ is a hydrogen atom, a C₁-C₄ alkyl group or a C₂-C₅ alkoxyalkyl group; Y is an oxygen atom or a sulphur atom; R₄ is a hydrogen atom or a C₁-C₄ alkyl group; n is 0 or 1; and R₂ is a hydrogen atom, a C₁-C₆ alkyl group, a phenyl group, a C₆-C₁₂ (bridged) cycloalkyl group, a phenyl(C₁-C₄)alkyl group or a heterocyclic group having 1-3 hetero atoms selected from N, O and S in its nucleus, which phenyl group, cycloalkyl group, phenylalkyl group and heterocyclic group may be substituted with one or more substituents selected from the group consisting of halogen, C₁-C₆ alkyl, C₁-C₄ haloalkyl, C₁-C₄ alkoxy, a C₁-C₄ haloalkoxy, C₁-C₄ alkylthio, C₁-C₄ haloalkylthio, C₁-C₄ alkylsulphinyl, C₁-C₄ haloalkylsulphinyl, C₁-C₄ alkylsulphonyl, C₁-C₄ haloalkylsulphonyl, optionally substituted C₃-C₁₂ cycloalkyl, optionally substituted C₃-C₁₂ cycloalkoxy, nitro, hydroxy, cyano, C₂-C₅ alkylcarbonyl, C₂-C₅ alkoxycarbonyl, optionally substituted benzoyl, optionally substituted phenoxy, optionally substituted phenyl(C₁-C₄)alkoxy, optionally substituted heteroaryloxy having 1 or 2 heteroatoms in its aromatic nucleus selected from N, O and S, and amino, which amino group may be substituted with a C₂-C₅ alkanoyl group or with 1 or 2 C₁-C₄ alkyl groups which, together with the amino N, may form a heterocyclic ring, which ring may comprise an additional N and may be substituted in its turn; or wherein two of the said substituents together constitute a C₁-C₃ alkylenedioxy group or haloalkylenedioxy group.

  本发明涉及一种通过施用包含至少一种通式化合物的组合物来治疗温血动物造血疾病的方法。 其中 R₁ 是苯基、C₁-C₁₆ 烷基、C₆-C₁₂ (桥联)环烷基、环己二烯基、苯乙烯基、苯基(C₁-C₄)烷基、N-oxypyridyl 基团或在其原子核中有 1 或 2 个氮原子的杂芳基，这些基团可被一个或多个选自卤素的取代基取代、C₁-C₆ 烷基、C₁-C₄ 卤代烷基、C₁-C₄ 烷氧基、C₁-C₄ 卤代烷氧基、C₁-C₄ 烷硫基、C₁-C₄ 卤代烷硫基、硝基、羟基、C₁-C₅ 烷酰氧基和氨基、其中氨基可被 C₂-C₅ 烷酰基或 1 或 2 个 C₁-C₄ 烷基取代，这些基团与氨基 N 可形成杂环； X 是氧原子或硫原子； R₃ 是氢原子、C₁-C₄ 烷基或 C₂-C₅ 烷氧基烷基； Y 是氧原子或硫原子； R₄ 是氢原子或 C₁-C₄ 烷基； n 是 0 或 1；以及 R₂是氢原子、C₁-C₆烷基、苯基、C₆-C₁₂(桥联)环烷基、苯基(C₁-C₄)烷基或在其核中具有 1-3 个选自 N、O 和 S 的杂原子的杂环基团，其中苯基、环烷基、苯基烷基和杂环基都是氢原子、C₁-C₄烷基、苯基(C₁-C₄)烷基和杂环基、苯基、环烷基、苯基烷基和杂环基团可被一个或多个取代基取代，取代基可选 自卤素、C₁-C₆ 烷基、C₁-C₄ 卤代烷基、C₁-C₄ 烷氧基组成的组、C₁-C₄卤代烷氧基、C₁-C₄烷硫基、C₁-C₄卤代烷硫基、C₁-C₄烷基亚磺酰基、C₁-C₄卤代烷基亚磺酰基、C₁-C₄烷基磺酰基、C₁-C₄卤代烷基磺酰基、任选取代的 C₃-C₁₂ 环烷基、任选取代的 C₃-C₁₂ 环烷氧基、硝基、羟基、氰基、C₂-C₅ 烷羰基、C₂-C₅烷氧羰基、任选取代的苯甲酰基、任选取代的苯氧基、任选取代的苯基（C₁-C₄）烷氧基、任选取代的杂芳基氧基，其芳香核中有 1 或 2 个选自 N、O 和 S 的杂原子，以及氨基，该氨基可被 C₂-C₅ 烷酰基或 1 或 2 个 C₁-C₄ 烷基取代，该烷基与氨基 N 可形成杂环，该环可包括一个额外的 N 并可依次被取代； 或其中两个取代基共同构成 C₁-C₃ 烷二氧基或卤代烷二氧基。
• mGluR1 Antagonists as therapeutic agents
  申请人：Matasi J. Julius

  公开号：US20060167029A1

  公开（公告）日：2006-07-27

  In its many embodiments, the present invention provides tricyclic compounds of formula I (wherein J 1 -J 4 , X, and R 1 -R 5 are as defined herein) useful as metabotropic glutamate receptor (mGluR) antagonists, particularly as selective metabotropic glutamate receptor 1 antagonists, pharmaceutical compositions containing the compounds, and methods of treatment using the compounds and compositions to treat diseases associated with metabotropic glutamate receptor (e.g., mGluR1) such as, for example, pain, migraine, anxiety, urinary incontinence and neurodegenerative diseases such Alzheimer's disease.

  在许多实施方案中，本发明提供了式 I 的三环化合物（其中 J 1 -J 4 、X 和 R 1 -R 5 如本文所定义）作为代谢型谷氨酸受体（mGluR）拮抗剂，特别是作为选择性代谢型谷氨酸受体 1 拮抗剂，含有这些化合物的药物组合物，以及使用这些化合物和组合物治疗与代谢型谷氨酸受体（如 mGluR1）相关疾病（如疼痛、偏头痛、焦虑、尿失禁和神经退行性疾病，如阿尔茨海默病）的方法。