5-乙酰胺基-2-溴三氟甲苯 | 41513-05-7

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟甲苯系列
• 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: 5-乙酰胺基-2-溴三氟甲苯
• 中文别名: N-(4-溴-3-三氟甲基苯基)乙酰胺；4-溴-3-三氟甲基乙酰苯胺
• 英文名称: N-(4-bromo-3-trifluoromethylphenyl)acetamide
• 英文别名: 5-acetamido-2-bromotrifluorotoluene；4-bromo-3'-trifluoromethylacetanilide；N-[4-Bromo-3-(trifluoromethyl)phenyl]acetamide
• CAS: 41513-05-7
• 化学式: C₉H₇BrF₃NO
• mdl: MFCD00052361
• 分子量: 282.06
• InChiKey: AOHSBSXIGFIMNC-UHFFFAOYSA-N

物化性质

• 熔点：
  116-119°C
• 沸点：
  333.8±42.0 °C(Predicted)
• 密度：
  1.637±0.06 g/cm3(Predicted)
• 稳定性/保质期：

  常规情况下不会分解，没有危险反应。

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  15
• 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：
  29.1
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xn,Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R22,R36/37/38
• 海关编码：
  2924299090
• 危险性防范说明：
  P233,P260,P261,P264,P271,P280,P302+P352,P304,P304+P340,P305+P351+P338,P312,P321,P332+P313,P337+P313,P340,P362,P403,P403+P233,P405,P501
• 危险性描述：
  H315,H319,H335

SDS

Name:	N1-[4-bromo-3-(trifluoromethyl)phenyl]acetamide 97% Material Safety Data Sheet
Synonym:
CAS:	41513-05-7

Section 1 - Chemical Product MSDS Name:N1-[4-bromo-3-(trifluoromethyl)phenyl]acetamide 97% Material Safety Data Sheet
Synonym:

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
41513-05-7	N1-[4-Bromo-3-(trifluoromethyl)phenyl]	97%	unlisted

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

---

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

---

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.

---

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.

---

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.

---

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.

---

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# 41513-05-7: 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.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 116 - 119 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: C9H7BrF3NO
Molecular Weight: 282

---

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, hydrogen bromide, bromine, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 41513-05-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
N1-[4-Bromo-3-(trifluoromethyl)phenyl]acetamide - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 22 Harmful 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 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 41513-05-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 41513-05-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 41513-05-7 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-乙酰胺基-2-溴三氟甲苯 在 bis(dibenzylideneacetone)-palladium⁽⁰⁾ 盐酸 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 4-氨基-2-三氟甲基苯甲腈
  参考文献：
  名称：

  Tandem optimization of target activity and elimination of mutagenic potential in a potent series of N-aryl bicyclic hydantoin-based selective androgen receptor modulators

  摘要：

  Pharmacokinctic studies in cynomolgus monkeys with a novel prototype selective androgen receptor modulator revealed trace amounts of an aniline fragment released through hydrolytic metabolism. This aniline fragment was determined to be mutagenic in an Ames assay. subsequent concurrent optimization for target activity and avoidance of mutagenicity led to the identification of a pharmacologically superior clinical candidate without mutagenic potential. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.01.076
• 作为产物：
  描述：

  3-乙酰氨基三氟甲苯 在 氢溴酸 、 双氧水 、 溶剂黄146 作用下， 反应 0.5h， 以90%的产率得到5-乙酰胺基-2-溴三氟甲苯
  参考文献：
  名称：

  [EN] PROCESS FOR THE PREPARATION OF SUBSTITUTED BENZOTRIHALIDE
  [FR] PROCÉDÉ DE PRÉPARATION DE BENZOTRIHALOGÉNURE SUBSTITUÉ

  摘要：

  本发明提供一种制备化合物I的方法；其中X选自氟、氯、溴和碘组成的群；Y选自X和-NR1R2；R1和R1，彼此独立，选自氢、C1-4烷基和-COR组成的群；R为C1-4烷基。

  公开号：

  WO2016063300A1

文献信息

• [EN] BENZIMIDAZOLE DERIVATIVES AND THEIR USE AS VANILLOID RECEPTOR LIGANDS<br/>[FR] DERIVES DE BENZIMIDAZOLES ET UTILISATION DE CEUX-CI EN TANT QUE LIGANDS DU RECEPTEUR VANILLOIDE
  申请人：AMGEN INC

  公开号：WO2004035549A1

  公开（公告）日：2004-04-29

  Compounds of formula (I) are useful in the treatment of vanilloid-receptor-meditated diseases, such as inflammatory or neuropathic pain and diseases involving sensory nerve function such as asthma, rheumatoid arthritis, osteoarthritis, inflammatory bowel disorders, urinary incontinence, migraine and psoriasis.

  式（I）的化合物在治疗辣椒素受体介导的疾病方面很有用，如炎症性或神经病痛以及涉及感觉神经功能的疾病，如哮喘、类风湿性关节炎、骨关节炎、炎症性肠道疾病、尿失禁、偏头痛和牛皮癣。
• [EN] BENZENE OR THIOPHENE DERIVATIVE AND USE THEREOF AS VAP-1 INHIBITOR<br/>[FR] DÉRIVÉ DE BENZÈNE OU DE THIOPHÈNE ET SON UTILISATION EN TANT QU'INHIBITEUR DE LA VAP-1
  申请人：R TECH UENO LTD

  公开号：WO2009145360A1

  公开（公告）日：2009-12-03

  The present invention provides a novel benzene derivative or thiophene derivative useful as a VAP-1 inhibitor, or a medicament for the prophylaxis or treatment of a VAP-1 associated disease and the like, namely, a compound represented by the formula (I): wherein each symbol is as defined in the present specification, or a pharmaceutically acceptable salt thereof.

  本发明提供了一种新颖的苯衍生物或噻吩衍生物，可用作VAP-1抑制剂，或用作预防或治疗与VAP-1相关的疾病等的药物，即由以下式（I）表示的化合物：其中每个符号如本说明书中所定义，或其药学上可接受的盐。
• 2-溴-5-氟三氟甲苯的制备方法
  申请人：联化科技（盐城）有限公司

  公开号：CN104447183B

  公开（公告）日：2016-08-17

  本发明公开了2‑溴‑5‑氟三氟甲苯的制备方法。本发明提供了一种2‑溴‑5‑氟三氟甲苯的制备方法，其包括以下步骤：无水条件下，有机溶剂中，将无水化合物1或化合物1’进行裂解反应，制得2‑溴‑5‑氟三氟甲苯。本发明中，所述的间三氟甲基苯胺的上氨基保护基的反应、溴化反应、脱除氨基保护基的反应都可以在同一个反应釜中进行，不需要转、存料。本发明的制备方法原料廉价易得、反应步骤短、反应条件温和、溴素利用率高，上溴的定位选择性高使得最终产品同分异构体杂质低、反应转化率高、收率高、产品纯度高、生产成本低、适合于工业化生产。
• Vanilloid receptor ligands and their use in treatments
  申请人：Amgen Inc.

  公开号：US20040152690A1

  公开（公告）日：2004-08-05

  Therapeutic benzimidazoles and compositions containing them, for the treatment of acute, inflammatory and neuropathic pain, dental pain, general headache, migraine, cluster headache, mixed-vascular and non-vascular syndromes, tension headache, general inflammation, arthritis, rheumatic diseases, osteoarthritis, inflammatory bowel disorders, inflammatory eye disorders, inflammatory or unstable bladder disorders, psoriasis, skin complaints with inflammatory components, chronic inflammatory conditions, inflammatory pain and associated hyperalgesia and allodynia, neuropathic pain and associated hyperalgesia and allodynia, diabetic neuropathy pain, causalgia, sympathetically maintained pain, deafferentation syndromes, asthma, epithelial tissue damage or dysfunction, herpes simplex, disturbances of visceral motility at respiratory, genitourinary, gastrointestinal or vascular regions, wounds, bums, allergic skin reactions, pruritus, vitiligo, general gastrointestinal disorders, gastric ulceration, duodenal ulcers, diarrhea, gastric lesions induced by necrotising agents, hair growth, vasomotor or allergic rhinitis, bronchial disorders or bladder disorders.

  治疗苯并咪唑和含有苯并咪唑的组合物，用于治疗急性、炎症性和神经痛、牙痛、普通头痛、偏头痛、集群头痛、混合血管和非血管综合症、紧张性头痛、一般炎症、关节炎、风湿病、骨关节炎、炎症性肠病、炎症性眼疾、炎症性或不稳定的膀胱疾病、牛皮癣、带有炎症成分的皮肤疾病、慢性炎症病状、炎症性疼痛及相关的高敏感性和痛觉过敏、神经痛及相关的高敏感性和痛觉过敏、糖尿病神经病疼痛、烧伤后疼痛、交感神经维持性疼痛、去神经症候群、哮喘、上皮组织损伤或功能障碍、单纯疱疹、呼吸、泌尿、胃肠或血管区域内脏运动障碍、伤口、烧伤、过敏性皮肤反应、瘙痒、白癜风、一般胃肠道疾病、胃溃疡、十二指肠溃疡、腹泻、由坏死性剂引起的胃病变、头发生长、血管运动或过敏性鼻炎、支气管疾病或膀胱疾病。
• HETEROCYCLYC SULFONAMIDES HAVING EDG-1 ANTAGONISTIC ACTIVITY
  申请人：Grewal Gurmit

  公开号：US20100029643A1

  公开（公告）日：2010-02-04

  The invention relates to chemical compounds of formula (I), (Ia) and (Ib) or pharmaceutically acceptable salts thereof, which possess Edg-1 antagonistic activity and are accordingly useful for their anti-cancer activity and thus in methods of treatment of the human or animal body. The invention also relates to processes for the manufacture of said chemical compounds, to pharmaceutical compositions containing them and to their use in the manufacture of medicaments for use in the production of an anti-cancer effect in a warm-blooded animal, such as man.

  该发明涉及化学式（I），（Ia）和（Ib）或其药学上可接受的盐的化合物，其具有Edg-1拮抗活性，因此在抗癌活性和人或动物体的治疗方法中有用。该发明还涉及制造上述化学化合物的过程，含有它们的制药组合物以及在制造用于在温血动物（如人）中产生抗癌效果的药物的制造中使用它们。