2-氟-3-(三氟甲基)苯甲醛 | 112641-20-0

• 物质功能分类: 有机原料 - 醛类化合物
• 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-氟-3-(三氟甲基)苯甲醛
• 中文别名: 2-氟-3-三氟甲基苯甲醛
• 英文名称: 2-fluoro-3-(trifluoromethyl)benzaldehyde
• CAS: 112641-20-0
• 化学式: C₈H₄F₄O
• 分子量: 192.113
• InChiKey: XDMZVNQKVMTCSP-UHFFFAOYSA-N

物化性质

• 沸点：
  185℃
• 密度：
  1.393 g/mL at 25 °C (lit.)
• 闪点：
  164 °F
• 稳定性/保质期：
  常温常压下稳定，避免与空气和氧化剂接触。

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39,S37/39
• 危险类别码：
  R36/37/38
• WGK Germany：
  3
• 海关编码：
  2913000090
• 危险标志：
  GHS07
• 危险性描述：
  H315,H319,H335
• 危险性防范说明：
  P261,P305 + P351 + P338
• 储存条件：
  密封存储于阴凉、干燥的仓库中，并远离氧化剂和空气。通常需要使用惰性气体进行保护。

SDS

Name:	2-Fluoro-3-(trifluoromethyl)benzaldehyde 95% Material Safety Data Sheet
Synonym:
CAS:	112641-20-0

Section 1 - Chemical Product MSDS Name:2-Fluoro-3-(trifluoromethyl)benzaldehyde 95% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
112641-20-0	2-Fluoro-3-(trifluoromethyl)benzaldehy	95%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
The toxicological properties of this material have not been investigated. Use appropriate procedures to prevent opportunities for direct contact with the skin or eyes and to prevent inhalation.

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Section 4 - FIRST AID MEASURES
Eyes: Not available.
Skin:
Not available.
Ingestion:
Not available.
Inhalation:
Not available.
Notes to Physician:

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Section 5 - FIRE FIGHTING MEASURES
General Information:
Not available.
Extinguishing Media:
Not available.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Not available.

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Section 7 - HANDLING and STORAGE
Handling:
Not available.
Storage:
Not available.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Exposure Limits CAS# 112641-20-0: Personal Protective Equipment Eyes: Not available.
Skin:
Not available.
Clothing:
Not available.
Respirators:
Not available.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: colorless to faint yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 164 deg F ( 73.33 deg C)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.393
Molecular Formula:
Molecular Weight:

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Not available.
Incompatibilities with Other Materials:
Not available.
Hazardous Decomposition Products:
Not available.
Hazardous Polymerization: Not available.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 112641-20-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Fluoro-3-(trifluoromethyl)benzaldehyde - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
WGK (Water Danger/Protection)
CAS# 112641-20-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 112641-20-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 112641-20-0 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-氟-3-(三氟甲基)苯甲醛 在 titanium(IV) tetraethanolate 、 potassium carbonate 作用下， 以 四氢呋喃 、 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 40.0h， 生成 4-{2-[((S_S)-2-methyl-propane-2-sulfinylimino)-methyl]-6-trifluoromethyl-phenyl}-piperazine-1-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  Practical Asymmetric Synthesis of α-Branched 2-Piperazinylbenzylamines by 1,2-Additions of Organometallic Reagents to N-tert-Butanesulfinyl Imines

  摘要：

  2-[4-(tert-Butoxycarbonyl)piperazinyl]benzylidene-tert-butanesulfinamides underwent nucleophilic 1,2-addition with different organometallic reagents to give highly diastereomerically enriched adducts. X-ray crystallography of the resulting alpha-branched N-Boc-2-piperazinylbenzyl-tert-butanesulfinamides confirms different mechanisms depending on the organometallic reagent used. Differential deprotection of the N-Boc and the tert-butanesulfinamides was investigated, and the dehydration byproducts have been identified and characterized. To avoid the formation of byproducts in the acidic deprotection step, the N-tert-butanesulfinamide group was converted to the corresponding N-tert-butanesulfonamide (Bus), which allowed for clean orthogonal deprotection. The efficient synthesis and deprotection of the N-Boc-2-piperazinylbenzyl-tert-butanesulfinamides herein described constitutes an attractive method for extensive structure-activity studies in the search for novel ligands of the human melanocortin 4 receptor.

  DOI：

  10.1021/jo051514p
• 作为产物：
  描述：

  2-氟三氟甲苯 、 N-甲基甲酰苯胺 在 正丁基锂 、 硫酸 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 生成 2-氟-3-(三氟甲基)苯甲醛
  参考文献：
  名称：

  EP225175

  摘要：

  公开号：

文献信息

• Synthesis and Anti-bacterial Properties of Mono-carbonyl Analogues of Curcumin
  作者：Guang Liang、Shulin Yang、Lijuan Jiang、Yu Zhao、Lili Shao、Jian Xiao、Faqing Ye、Yueru Li、Xiaokun Li

  DOI：10.1248/cpb.56.162

  日期：——

  The synthesis of three series of curcumin analogues with mono-carbonyl is described. Their in vitro anti-bacterial activities against seven Gram-positive and Gram-negative bacteria were tested and the effect of substituents on the aryl ring and the space structure of the linking strain were discussed. It was observed that part of the derivatives displayed significant activity when compared with curcumin and most of them exhibited activity against the ampicillin-resisted Enterobacter cloacae. Compounds A12, B09, B13, B14 and C09 show remarkable antibacterial activity in vitro. The result showed that heterocycle or long-chain substituents may enhance the activity of curcumin analogues.

  本文描述了三种单羰基姜黄素类似物的合成。对七种革兰氏阳性和革兰氏阴性细菌进行了体外抗菌活性测试，并讨论了取代基对芳环和连接张力的空间结构的影响。观察到，与姜黄素相比，部分衍生物显示出显著的活性，并且大多数衍生物对氨苄西林抵抗的阴沟肠杆菌表现出活性。化合物A12、B09、B13、B14和C09显示出显著的体外抗菌活性。结果显示，杂环或长链取代基可能增强姜黄素类似物的活性。
• Curcumin analogs with anti-tumor and anti-angiogenic properties
  申请人：——

  公开号：US20020019382A1

  公开（公告）日：2002-02-14

  The present invention is directed to curcumin analogs exhibiting anti-tumor and anti-angiogenic properties, pharmaceutical formulations including such compounds and methods of using such compounds.

  本发明涉及表现出抗肿瘤和抗血管生成特性的姜黄素类似物，包括这些化合物的药物配方以及使用这些化合物的方法。
• Quinolines useful in treating cardiovascular disease
  申请人：Collini D. Michael

  公开号：US20050131014A1

  公开（公告）日：2005-06-16

  This invention provides compounds of formula I that are useful in the treatment or inhibition of LXR mediated diseases.

  本发明提供了式I化合物的用途，它们在治疗或抑制LXR介导的疾病中是有用的。
• Synthesis and Antifungal Activities of R-102557 and Related Dioxane-Triazole Derivatives.
  作者：Sadao OIDA、Yawara TAJIMA、Toshiyuki KONOSU、Yoshie NAKAMURA、Atsushi SOMADA、Teruo TANAKA、Shinobu HABUKI、Tamako HARASAKI、Yasuki KAMAI、Takashi FUKUOKA、Satoshi OHYA、Hiroshi YASUDA

  DOI：10.1248/cpb.48.694

  日期：——

  Novel triazole compounds with a dioxane ring were synthesized. Condensation of the diol precursor 10 with various aromatic aldehydes 11-13 under acidic conditions afforded a series of dioxane-triazole compounds 14-16. The antifungal activities of the compounds 14-16 were evaluated in vivo in mice infection models against Candida and Aspergillus species. High activities were seen for the derivatives with one or two double bond(s) and an aromatic ring substituted with an electron-withdrawing group in th side chain. Among the derivatives, R-102557 (16R : Ar=4-(2, 2, 3, 3)-tetrafluoropropoxy)phenyl)showed excellent in vivo activities against Candida, As-pergillus and Cryptococcus species. It also showed high tolerance in a preliminary toxicity study in rats.

  具有二噁烷环的新型三唑化合物被合成。在酸性条件下，二醇前体10与各种芳香醛11-13缩合，得到了一系列二噁烷-三唑化合物14-16。这些化合物14-16的抗真菌活性通过在小鼠感染模型中对白色念珠菌和曲霉菌的评估进行了体内评价。含有单个或两个双键且侧链上带有吸电子基团的芳环衍生物表现出较高的活性。在这些衍生物中，R-102557（16R：Ar=4-（2,2,3,3-四氟丙氧基）苯基）对白色念珠菌、曲霉菌和隐球菌属表现出极佳的体内活性。在大鼠的初步毒性研究中也显示出高度耐受性。
• LXR AGONISTS AND USES THEREOF
  申请人：Martinez Eduardo J.

  公开号：US20170066791A1

  公开（公告）日：2017-03-09

  This invention features compounds that modulate the activity of liver X receptors, pharmaceutical compositions including the compounds of the invention, and methods of utilizing those compositions for modulating the activity of liver X receptors in the treatment of cancer.

  这项发明涉及调节肝X受体活性的化合物，包括该发明的化合物的药物组合物，以及利用这些组合物调节肝X受体活性治疗癌症的方法。

表征谱图