4-氯-2-氟-5-甲基苯胺 | 116759-33-2

• 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: 4-氯-2-氟-5-甲基苯胺
• 中文别名: 5-氨基-2-氯-4-氟甲苯；2,4,5-三氟苯甲腈
• 英文名称: 4-chloro-2-fluoro-5-methylaniline
• 英文别名: 2-fluoro-4-chloro-5-methylaniline
• CAS: 116759-33-2
• 化学式: C₇H₇ClFN
• mdl: MFCD09062485
• 分子量: 159.591
• InChiKey: KENAMMSVUHVEOL-UHFFFAOYSA-N

物化性质

• 熔点：
  67 °C
• 沸点：
  224.8±35.0 °C(Predicted)
• 密度：
  1.285±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  10
• 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：
  26
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2921430090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温、在惰性气体中避光保存。

SDS

Name:	2-Chloro-4-fluoro-5-methylaniline 99.5+% Material Safety Data Sheet
Synonym:	2-Choro-4-fluoro-5-methylbenzenamine
CAS:	116759-33-2

Section 1 - Chemical Product MSDS Name:2-Chloro-4-fluoro-5-methylaniline 99.5+% Material Safety Data Sheet
Synonym:2-Choro-4-fluoro-5-methylbenzenamine

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
116759-33-2	2-Chloro-4-fluoro-5-methylaniline, 99.	99.5+%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Absorption into the body may cause cyanosis (bluish discoloration of skin due to deficient oxygenation of the blood).
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Harmful if inhaled.
Chronic:
No information found.

---

Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists.
Ingestion:
Do not induce vomiting. If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Get medical aid if cough or other symptoms appear. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
Notes to Physician:

---

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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, or foam.

---

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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

---

Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

---

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# 116759-33-2: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Crystalline powder
Color: brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 69 - 71 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: C7H7ClFN
Molecular Weight: 159.59

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, oxides of nitrogen, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported.

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 116759-33-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Chloro-4-fluoro-5-methylaniline, 99.5+% - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION

---

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

---

Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III

---

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.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 116759-33-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 116759-33-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 116759-33-2 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

用途：医药、农药及液晶材料中间体。

反应信息

• 作为反应物：
  描述：

  4-氯-2-氟-5-甲基苯胺 生成 1-Chloro-5-fluoro-4-isocyanato-2-methylbenzene
  参考文献：
  名称：

  HABERLE, NORMAN;OELTZE, HERTE;BRADER, LEONHARD

  摘要：

  DOI：
• 作为产物：
  描述：

  2-氯-4-氟-5-硝基甲苯 在 氢气 作用下， 以 溶剂黄146 为溶剂， 生成 4-氯-2-氟-5-甲基苯胺
  参考文献：
  名称：

  Herbicidal triazolinones

  摘要：

  一种除草剂化合物，为一种Q-取代的1-芳基-4,5-二氢-1,2,4-三唑-5(1H)-酮，其中Q取代基位于芳基团的5位置的环碳原子上，并且其中：Q为(a) --CH(R.sup.1)ZR，其中Z为O或S(O).sub.n，n为零、一或二；或(b) --CH(R.sup.1)N(R.sup.4)(R.sup.5)；或(c) --C(R.sup.9).dbd.NR.sup.6；或##STR1##

  公开号：

  US04846875A1
• 作为试剂：
  描述：

  2-氯-4-氟-5-硝基甲苯 、 氢气 在 铂 氢气 、 4-氯-2-氟-5-甲基苯胺 作用下， 以 溶剂黄146 为溶剂， 生成 4-氯-2-氟-5-甲基苯胺
  参考文献：
  名称：

  Herbicidal triazolinones

  摘要：

  一种除草剂化合物，其为Q-取代的1-芳基-4,5-二氢-1,2,4-三唑-5(1H)-酮，在其中Q-取代基位于芳基团的5位环碳原子上，其中：Q为(a) --CH(R.sup.1)ZR，在其中Z为O或S(O).sub.n，n为零、一或二；或(b) --CH(R.sup.1)N(R.sup.4)(R.sup.5)；或(c) --C(R.sup.9).dbd.NR.sup.6；或##STR1##

  公开号：

  US04846875A1

文献信息

• Substituted Quinazoline and Pyridopyrimidine Derivatives Useful as Anticancer Agents
  申请人：PFIZER INC.

  公开号：US20190233440A1

  公开（公告）日：2019-08-01

  Compounds of the general formula: processes for the preparation of these compounds, compositions containing these compounds, and the uses of these compounds.

  具有通用公式： 这些化合物的制备方法，包含这些化合物的组合物，以及这些化合物的用途。
• Substituted benzene compounds, process for their preparation, and herbicidal and defoliant compositions containing them
  申请人：ISK Americas Incorporated

  公开号：US06355799B1

  公开（公告）日：2002-03-12

  Novel herbicidal and defoliant substituted aniline derived compounds represented by general structure (I) are described. W, X, Y, Z, and Q are as defined in the disclosure. Also described are the processes for the manufacture of these compounds and agriculturally suitable compositions containing these as active ingredients which are useful as herbicides for general or selective pre-emergent or post-emergent control of undesired plant species and defoliants at very low concentrations of these biologically active compounds.

  描述了由一般结构（I）代表的新型除草剂和脱叶剂取代苯胺衍生化合物。其中，W、X、Y、Z 和 Q 如披露中所定义。还描述了制造这些化合物的过程以及含有这些化合物作为活性成分的农业适用组合物，这些组合物可作为除草剂用于一般或选择性的前期或后期控制不受欢迎的植物物种和脱叶剂，且这些生物活性化合物的浓度非常低。
• Tetrahydroquinazoline Derivatives Useful as Anticancer Agents
  申请人：PFIZER INC.

  公开号：US20190248767A1

  公开（公告）日：2019-08-15

  Compounds of the general formula: processes for the preparation of these compounds, compositions containing these compounds, and the uses of these compounds.

  具有一般公式： 这些化合物的制备方法，包含这些化合物的组合物，以及这些化合物的用途。
• [EN] NOVEL CARBOCYCLIC COMPOUNDS AS ROR GAMMA MODULATORS<br/>[FR] NOUVEAUX COMPOSÉS CARBOXYLIQUES UTILISÉS COMME MODULATEURS DE ROR GAMMA
  申请人：GLENMARK PHARMACEUTICALS SA

  公开号：WO2017037595A1

  公开（公告）日：2017-03-09

  The present disclosure is directed to novel carbocyclic compounds of formula (I) and pharmaceutically acceptable salts thereof, wherein R1, R2, R3, R4, R5, R6, Ra, Rb, n, m and p are as defined herein, which are active as modulators of retinoid-related orphan receptor gamma t (RORγt). These compounds prevent, inhibit, or suppress the action of RORγt and are therefore useful in the treatment of RORγt mediated diseases, disorders, syndromes or conditions such as, e.g., pain, inflammation, COPD, asthma, rheumatoid arthritis, colitis, multiple sclerosis, psoriasis, neurodegenerative diseases and cancer.

  本公开涉及具有式（I）的新型碳环化合物及其药学上可接受的盐，其中R1、R2、R3、R4、R5、R6、Ra、Rb、n、m和p如本文所定义，这些化合物作为视黄醇相关孤儿受体γt（RORγt）的调节剂具有活性。这些化合物可以预防、抑制或抑制RORγt的作用，因此在治疗RORγt介导的疾病、疾病、综合症或症状方面非常有用，例如疼痛、炎症、慢性阻塞性肺病（COPD）、哮喘、类风湿性关节炎、结肠炎、多发性硬化、牛皮癣、神经退行性疾病和癌症。
• SUBSTITUTED AMINOPURINE COMPOUNDS, COMPOSITIONS THEREOF, AND METHODS OF TREATMENT THEREWITH
  申请人：Signal Pharmaceuticals, LLC

  公开号：US20160096841A1

  公开（公告）日：2016-04-07

  Provided herein are Aminopurine Compounds having the following structures: wherein R 1 , R 2 , and R 3 are as defined herein, compositions comprising an effective amount of an Aminopurine Compound, and methods for treating or preventing a cancer, for example, melanoma.

  本文提供具有以下结构的氨基嘌呤化合物：其中R1、R2和R3如本文所定义，包含有效量氨基嘌呤化合物的组合物，以及用于治疗或预防癌症（例如黑色素瘤）的方法。