3-氰基-2,6-二氯-4-(三氟甲基)吡啶 | 13600-42-5

• 物质功能分类: 医药中间体 - 杂环化合物 - 吡啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 3-氰基-2,6-二氯-4-(三氟甲基)吡啶
• 中文别名: 4-三氟甲基-2,6-二氯-3-氰基吡啶；2,6-二氯-4-(三氟甲基)烟酸腈；2,6-二氯-4-三氟甲基烟腈；2,6-二氯-3-氰基-4-(三氟甲基)吡啶；3-氰基-2,6-二氯-4-三氟甲基吡啶；2,6-二氯-3-氰基-4-三氟甲基吡啶
• 英文名称: 2,6-dichloro-3-cyano-4-trifluoromethylpyridine
• 英文别名: 2,6-dichloro-4-(trifluoromethyl)nicotinonitrile；2,6-dichloro-4-(trifluoromethyl)pyridine-3-carbonitrile；3-cyano-2,6-dichloro-4-(trifluoromethyl)pyridine
• CAS: 13600-42-5
• 化学式: C₇HCl₂F₃N₂
• mdl: MFCD00084977
• 分子量: 241.0
• InChiKey: WRXXBTBGBXYHSG-UHFFFAOYSA-N

物化性质

• 熔点：
  38 °C
• 沸点：
  282.4±35.0 °C(Predicted)
• 密度：
  1.63±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  36.7
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险等级：
  TOXIC
• 危险品标志：
  Xn
• 安全说明：
  S22,S26,S36/37/39
• 危险类别码：
  R20/21/22,R36/37/38
• 危险品运输编号：
  3439
• 海关编码：
  2933399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  | 存储温度 | 存储条件 | |----------|-----------| | 2-8°C | 惰性气体 |

SDS

Name:	2 6-Dichloro-4-(trifluoromethyl)nicotinonitrile 97% Material Safety Data Sheet
Synonym:
CAS:	13600-42-5

Section 1 - Chemical Product MSDS Name:2 6-Dichloro-4-(trifluoromethyl)nicotinonitrile 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
13600-42-5	2,6-Dichloro-4-(trifluoromethyl)nicoti	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:
Causes eye irritation.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes 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:
Treat symptomatically and supportively.

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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:
Vacuum or sweep up material and place into a suitable disposal 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:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 13600-42-5: 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: Solid
Color: Not available.
Odor: acrid odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 35 - 37 deg C
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: C7HCl2F3N2
Molecular Weight: 241

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, bases, amines.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, hydrogen cyanide, 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# 13600-42-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,6-Dichloro-4-(trifluoromethyl)nicotinonitrile - 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, SOLID, 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# 13600-42-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 13600-42-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 13600-42-5 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：

  3-氰基-2,6-二氯-4-(三氟甲基)吡啶 在 5%-palladium/activated carbon 、 水 、 氢气 、 三乙胺 、 potassium hydroxide 作用下， 以 甲醇 为溶剂， 反应 8.0h， 生成 4-三氟甲基烟酸
  参考文献：
  名称：

  N-氰甲基双（三氟甲基）烟酰胺的制备方法及 N-氰甲基双（三氟甲基）烟酰胺的应用

  摘要：

  本发明公开了一种N‑氰甲基双（三氟甲基）烟酰胺的制备方法及其应用，其中的制备方法是以2,6‑二氯‑3‑氰基‑4‑三氟甲基吡啶为原料，经过腈基水解、氢解、酰胺化反应，最终制得N‑氰甲基双（三氟甲基）烟酰胺；其中，酰胺化反应中所产生的滤液，经过热滤和冷却过滤后，可作为再次进行酰胺化反应的反应溶剂，进行N‑氰甲基双（三氟甲基）烟酰胺的制备。本发明的制备方法，最终能够制得收率为71.1～85.7%，纯度为99.1～99.9%的N‑氰甲基双（三氟甲基）烟酰胺，制得的N‑氰甲基双（三氟甲基）烟酰胺能够应用于作为氟啶虫酰胺在制备过程中检验其含量，并标定杂质含量的标准品。本发明的制备方法适用于制备N‑氰甲基双（三氟甲基）烟酰胺，及氟啶虫酰胺的监测。

  公开号：

  CN107286086B
• 作为产物：
  描述：

  2,6-dihydroxy-3-cyano-4-trifluoromethylpyridine N-methylmorpholine 在 三氯氧磷 作用下， 反应 18.0h， 以88.66%的产率得到3-氰基-2,6-二氯-4-(三氟甲基)吡啶
  参考文献：
  名称：

  一种氟啶虫酰胺及其中间体4-三氟甲基烟酸 的制备方法

  摘要：

  本发明涉及一种氟啶虫酰胺及其中间体4‑三氟甲基烟酸的制备方法，4‑三氟甲基烟酸的制备方法是以氰基乙酰胺、三氟乙酰乙酸乙酯及有机碱为原料，先制备出2,6‑二羟基‑3‑氰基‑4‑三氟甲基吡啶N‑甲基吗啉盐，之后依次经三氯氧磷氯化、催化氢化及水解后即可；氟啶虫酰胺在制备时，先制备出4‑三氟甲基烟酸，之后与氨基乙腈盐酸盐混合，经酰胺化反应后，即得到氟啶虫酰胺。与现有技术相比，本发明制备氟啶虫酰胺的总收率高，成本低廉，操作简便，设备要求较低，能够满足工业化大生产的需求；工艺流程简单，分离提纯容易，反应条件温和。

  公开号：

  CN108191749B

文献信息

• NOVEL COMPOUNDS
  申请人：ALVARO Giuseppe

  公开号：US20100144760A1

  公开（公告）日：2010-06-10

  Disclosed are N-[(1R,4S,6R)-3-(2-pyridinylcarbonyl)-3-azabicyclo[4.1.0]hept-4-yl]methyl}-2-heteroarylamine derivatives and their use as pharmaceuticals.

  揭示了N-[(1R,4S,6R)-3-(2-吡啶基甲酰基)-3-氮杂双环[4.1.0]庚-4-基]甲基}-2-杂环芳胺衍生物及其作为药物的用途。
• [EN] INHIBITORS OF TRYPTOPHAN DIOXYGENASES (IDO1 AND TDO) AND THEIR USE IN THERAPY<br/>[FR] INHIBITEURS DE TRYPTOPHANE DIOXYGÉNASES (IDO1 ET TDO) ET LEUR UTILISATION EN THÉRAPIE
  申请人：AUCKLAND UNISERVICES LTD

  公开号：WO2016024233A1

  公开（公告）日：2016-02-18

  Pharmaceutical compositions comprising 3-aminoisoxazolopyridine compounds of the Formula I having IDO1 and/or TDO inhibitory activity are described, where W is CR1, N or N-oxide; X is CR2, N or N-oxide; Y is CR3, N or N-oxide; Z is CR4, N or N-oxide; and at least one of W, X, Y, and Z is N or N-oxide; and R9 and R10 are as defined. Also described are methods of using such compounds in the treatment of various conditions, such as cancer.

  描述了包含具有IDO1和/or TDO抑制活性的3-氨基异恶唑啉化合物I的药物组合物，其中W是CR1，N或N-氧化物；X是CR2，N或N-氧化物；Y是CR3，N或N-氧化物；Z是CR4，N或N-氧化物；W、X、Y和Z中的至少一个是N或N-氧化物；R9和R10如所定义。还描述了使用这些化合物治疗各种疾病，如癌症的方法。
• 1,6-naphthyridine derivatives and their use to treat diabetes and related disorders
  申请人：——

  公开号：US06677352B1

  公开（公告）日：2004-01-13

  The invention relates generally to naphthyridine derivatives of the formula wherein one of U, X, Y and Z is nitrogen and the others are C—R, where R is hydrogen or a substituent. More specifically, the invention relates to 1,6-naphthyridine derivatives and pharmaceutical compositions containing such derivatives. Methods of the invention comprise administration of a naphthyridine derivative of the invention for the treatment of diabetes and related disorders.

  本发明一般涉及萘啶衍生物，其公式为： ``` ... ``` 其中U、X、Y和Z中有一个是氮，其余是C-R，其中R是氢或取代基。更具体地说，本发明涉及1,6-萘啶衍生物和包含此类衍生物的药物组合物。本发明的方法包括用于治疗糖尿病和相关障碍的萘啶衍生物的给药。
• [EN] HETEROCYCLIC COMPOUNDS FOR USE IN THE TREATMENT OF CANCER<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES DESTINÉS À ÊTRE UTILISÉS DANS LE TRAITEMENT DU CANCER
  申请人：ARTIOS PHARMA LTD

  公开号：WO2021028643A1

  公开（公告）日：2021-02-18

  The application relates to heterocyclic amide derivatives and their use in the treatment and prophylaxis of cancer, and to compositions containing said derivatives and processes for their preparation. (Formula (I))

  该申请涉及杂环酰胺衍生物及其在癌症治疗和预防中的应用，以及含有这些衍生物的组合物和其制备方法。(化学式(I))
• [1,8]naphthyridin-2-ones and related compounds for the treatment of schizophrenia
  申请人：Clark D. Jerry

  公开号：US20050043309A1

  公开（公告）日：2005-02-24

  This invention relates to compounds of the formula 1 wherein G, D, A, Z, Q, X, Y, R 1 , and R 4 through R 7 are defined as in the specification, processes for preparing the same and intermediates used in making the same, and pharmaceutical compositions containing such compounds and their use in the treatment of central nervous system disorders and other disorders.

  这项发明涉及公式1的化合物 其中G、D、A、Z、Q、X、Y、R 1 和R 4 至R 7 的定义如规范中所述，制备这些化合物的方法以及用于制备这些化合物的中间体，以及含有这些化合物的药物组合物及其在治疗中枢神经系统疾病和其他疾病中的用途。