4-羟基-3-三氟甲基苯甲醛 | 220227-98-5

• 物质功能分类: 化学试剂 - 有机试剂 - 芳烃
• 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-羟基-3-三氟甲基苯甲醛
• 中文别名: 3-羟基-三氟甲基苯甲醛；3-三氟甲基-4-羟基苯甲醛；4-羟基-3-(三氟甲基)苯甲醛
• 英文名称: 4-hydroxy-3-(trifluoromethyl)benzaldehyde
• CAS: 220227-98-5
• 化学式: C₈H₅F₃O₂
• mdl: MFCD01091006
• 分子量: 190.122
• InChiKey: ZLMUFCNWTPSOSN-UHFFFAOYSA-N

物化性质

• 熔点：
  159-163°C
• 沸点：
  224.0±35.0 °C(Predicted)
• 密度：
  1.429±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  避免与氧化物和空气接触。

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37
• 危险类别码：
  R22,R36,R43
• WGK Germany：
  3
• 海关编码：
  2913000090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  保存方法：密闭、阴凉、通风干燥处

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Hydroxy-3-(trifluoromethyl)benzaldehyde
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H302: Harmful if swallowed
H317: May cause an allergic skin reaction
H319: Causes serious eye irritation
H411: Toxic to aquatic life with long lasting effects
P273: Avoid release to the environment
P280: Wear protective gloves/protective clothing/eye protection/face protection
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

---

Section 3. Composition/information on ingredients.
Ingredient name: 4-Hydroxy-3-(trifluoromethyl)benzaldehyde
CAS number: 220227-98-5

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

---

Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Storage: Store in closed vessels, refrigerated.

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C8H5F3O2
Molecular weight: 190.1

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, hydrogen fluoride.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-羟基-3-三氟甲基苯甲醛 在 硫酸 、 硝酸 作用下， 以65 %的产率得到4-hydroxy-3-nitro-5-(trifluoromethyl)benzaldehyde
  参考文献：
  名称：

  [EN] CBL-B MODULATORS AND USES THEREOF
  [FR] MODULATEURS DE CBL-B ET LEURS UTILISATIONS

  摘要：

  本发明提供了用于抑制 Cb1-b 和治疗各种 Cb1-b 介导的疾病、失调或病症的化合物、其组合物和使用方法，这些疾病、失调或病症与调节涉及 Cb1-b 的免疫系统有关。化合物还可用于研究生物和病理现象中的 Cb1-b 酶；研究身体组织中发生的泛素化；以及比较评估体外或体内新的 Cb1-b 抑制剂或细胞周期、DNA 修复、分化以及先天性和适应性免疫的其他调节剂。

  公开号：

  WO2022272248A1
• 作为产物：
  描述：

  2-trifluoromethyl-4-methylphenol 在 C₁₅H₁₁ClN₄SZn 、 对苯醌 作用下， 以 叔丁醇 为溶剂， 反应 8.0h， 以79%的产率得到4-羟基-3-三氟甲基苯甲醛
  参考文献：
  名称：

  用于有机染料污染物、工业废水的光分解和甲基芳烃在可见光下光氧化的新型锌 (II) 配合物的合成

  摘要：

  报道了在可见光照射条件下合成用于甲基芳烃和二甲苯光氧化的新型希夫碱 Zn 配合物。所有合成的新配体和锌配合物都通过各种光谱分析进行了彻底的表征，并证实锌和配体的比例为 1:1，具有扭曲的八面体结构。配体的带隙能量高于其锌配合物。这些合成的新型 Zn(II) 配合物用于有机染料污染物的光裂解、食品工业废水的光降解和甲基芳烃的氧化，甲基芳烃在可见光照射下以中等产率转化为相应的醛。还研究了光氧化反应对可见光强度的依赖性。随着光催化剂用量的增加，甲基被氧化得到醛和单酸产物，这些产物也可以从 LC-MS 数据中识别出来。最后，据报道，在可见光驱动条件下，[Zn(PPMHT)Cl] 比 [Zn(PTHMT)Cl] 和 [Zn(MIMHPT)Cl] 具有更好的氧化甲基芳烃的效率。

  DOI：

  10.1016/j.jphotochem.2021.113455

文献信息

• PRODRUGS OF FUSED-BICYCLIC C5aR ANTAGONISTS
  申请人：CHEMOCENTRYX, INC.

  公开号：US20190300526A1

  公开（公告）日：2019-10-03

  The present disclosure provides, inter alia, Compounds of Formulae IA, IB, IC, IIA, IIB and IIC or pharmaceutically acceptable salts thereof that are modulators of the C5a receptor. Also provided are pharmaceutical compositions and methods of use including the treatment of diseases or disorders involving pathologic activation from C5a and non-pharmaceutical applications.

  本公开提供了化合物IA、IB、IC、IIA、IIB和IIC的结构，或其在药学上可接受的盐，这些化合物是C5a受体的调节剂。还提供了包括治疗涉及C5a病理性激活的疾病或疾病的药物组合物和使用方法，以及非药物应用。
• [EN] ESTROGEN-RELATED RECEPTOR ALPHA (ERRα) MODULATORS<br/>[FR] MODULATEURS DU RÉCEPTEUR ALPHA DES OESTROGÈNES (ERRα)
  申请人：LEAD PHARMA HOLDING BV

  公开号：WO2021001453A1

  公开（公告）日：2021-01-07

  The present invention is directed to compounds according to Formula (I) and the pharmaceutically acceptable salts thereof. The compounds can be used as modulators of Estrogen-related Receptor alpha (ERRα) and have utility in the treatment of ERRα-mediated diseases or conditions.

  本发明涉及按照式(I)的化合物及其药用盐。这些化合物可用作雌激素相关受体α（ERRα）的调节剂，并在治疗ERRα介导的疾病或症状中具有用途。
• COMPOUNDS USEFUL AGAINST KINETOPLASTIDEAE PARASITES
  申请人：Davioud-Charvet Elisabeth

  公开号：US20120214996A1

  公开（公告）日：2012-08-23

  Dibenzylidene and heterobenzylideneacetone derivatives, related 4-piperidones, related 4-thiopyranones and the corresponding sulfinyl- and sulfonyl-analogues for their use for prophylaxis or treatment of trypanosomiasis and leishmaniasis.

  二苄基亚烷和杂二苄基亚烷乙酮衍生物，相关的4-哌啶酮，相关的4-噻opyranones以及相应的亚磺酰基和磺酰基类似物，用于预防或治疗锥虫病和利什曼病。
• [EN] HYPOPHOSPHOROUS ACID DERIVATIVES HAVING ANTIHYPERALGIC ACTIVITY AND BIOLOGICAL APPLICATIONS THEREOF<br/>[FR] DÉRIVÉS DE L'ACIDE HYPOPHOSPHOREUX AYANT UNE ACTIVITÉ ANTIHYPERALGIQUE ET LEURS APPLICATIONS BIOLOGIQUES
  申请人：UNIV PARIS DESCARTES

  公开号：WO2012156931A1

  公开（公告）日：2012-11-22

  The invention relates to hypophosphorous acid derivatives of formula (I) wherein - X is H or OH, - R represents one or several radicals R1-R5, identical or different, two of R1-R5 optionally occupying the same position on the phenyl group, one to four of R1-R5 being H and the others being selected in the group comprising - 0-(CH2)n-COOH; - S-(CH2)n-COOH; -NH-(CH2)n-COOH; - 0-(CH,R') -COOH; -O- (CH2)n-OH; OR', -R' being a C1 -C3 alkyl radical;-OH; --COOH; halogen, particularly -F, - CI, -Br, -I, -CF3; -OCF3; -N02; -CH=CH-COOH; - -(CH2)n-COOH; O - (CH2)n- P03H2; O - (CF2)n- P03H2; O - (CH2)n- S03H; O - (CH2)n- CONHOH; O - (CH2)n-tetrazol; O - (CH2)n-hydroxyisoxazol - n = 1 to 5, preferably 1-3; said hypophosrous acid derivatives being diastereoisomers or enantiomers.

  该发明涉及式(I)的次磷酸衍生物，其中- X为H或OH，- R代表一个或几个基团R1-R5，相同或不同，R1-R5中的两个可以选择占据苯基上的同一位置，R1-R5中的一到四个为H，其余的选择自-0-(CH2)n-COOH；-S-(CH2)n-COOH；-NH-(CH2)n-COOH；-0-(CH,R')-COOH；-O-(CH2)n-OH；OR'，其中-R'为C1-C3烷基基团；-OH；-COOH；卤素，特别是-F，-Cl，-Br，-I，-CF3；-OCF3；-NO2；-CH=CH-COOH；-(CH2)n-COOH；O-(CH2)n-P03H2；O-(CF2)n-P03H2；O-(CH2)n-S03H；O-(CH2)n-CONHOH；O-(CH2)n-四唑；O-(CH2)n-羟基异噁唑-n=1至5，优选1-3；所述的次磷酸衍生物为对映异构体或对映体。
• Novel 2,4-Dianilinopyrimidine Derivatives, the Preparation Thereof, Their Use as Medicaments, Pharmaceutical Compositions and, in Particular, as IKK Inhibitors
  申请人：Bosch Michael

  公开号：US20080269170A1

  公开（公告）日：2008-10-30

  The disclosure relates to compounds of formula (I): wherein R1-R5, A and Y are as defined in the disclosure, to compositions comprising said compounds, and to processes for making and methods of using the same.

  该披露涉及到式(I)的化合物：其中R1-R5、A和Y如披露中所定义，以及包含该化合物的组合物，以及制备该化合物的方法和使用该化合物的方法。