4-吲哚-3-硝基酚 - CAS号 50590-07-3

物化性质

熔点：

153-159 °C
沸点：

382.5±37.0 °C(Predicted)
密度：

2.176
稳定性/保质期：

遵照规定使用和储存，则不会发生分解。

计算性质

辛醇/水分配系数(LogP)：

2.8
重原子数：

11
可旋转键数：

0
环数：

1.0
sp3杂化的碳原子比例：

0.0
拓扑面积：

66
氢给体数：

1
氢受体数：

3

安全信息

危险品标志：

Xn
安全说明：

S26,S36,S37,S39
危险类别码：

R36/37/38,R20/21/22
海关编码：

2908999090
包装等级：

III
危险类别：

9
危险性防范说明：

P261,P264,P270,P272,P273,P280,P301+P312+P330,P302+P352,P305+P351+P338+P310,P333+P313,P391,P501
危险品运输编号：

3077
危险性描述：

H302,H315,H317,H318,H410
储存条件：

存放在0至6℃的阴凉干燥处。

SDS

SDS：799ce458f51b20285e85a87dc298aa58

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Name:	4-Iodo-3-Nitrophenol 97% Material Safety Data Sheet
Synonym:	None Known
CAS:	50590-07-3

Section 1 - Chemical Product MSDS Name:4-Iodo-3-Nitrophenol 97% Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
50590-07-3	4-Iodo-3-Nitrophenol	97%	unlisted

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

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
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.
Chronic:
No information found.

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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. 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:

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. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam. Use agent most appropriate to extinguish fire.

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. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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# 50590-07-3: 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: dark yellow to brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 153-159 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: C6H4INO3
Molecular Weight: 264.9374

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 50590-07-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Iodo-3-Nitrophenol - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 50590-07-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 50590-07-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 50590-07-3 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

上下游信息

上游原料

中文名称英文名称 CAS号化学式分子量

—— 3-iodo-4-nitroso-phenol 799767-58-1 C₆H₄INO₂ 249.008
下游产品

中文名称英文名称 CAS号化学式分子量

3-碘-4-硝基茴香醚 3-iodo-4-nitroanisol 214279-40-0 C₇H₆INO₃ 279.034

4-氨基-3-碘苯酚 4-hydroxy-2-iodoaniline 66416-73-7 C₆H₆INO 235.024

中文名称	英文名称	CAS号	化学式	分子量
——	3-iodo-4-nitroso-phenol	799767-58-1	C₆H₄INO₂	249.008

中文名称	英文名称	CAS号	化学式	分子量
3-碘-4-硝基茴香醚	3-iodo-4-nitroanisol	214279-40-0	C₇H₆INO₃	279.034
4-氨基-3-碘苯酚	4-hydroxy-2-iodoaniline	66416-73-7	C₆H₆INO	235.024

反应信息

作为反应物：

描述：

4-吲哚-3-硝基酚在硫酸、硝酸作用下，生成 5-iodo-2,4-dinitro-phenol

参考文献：

名称：

Hodgson; Moore, Journal of the Chemical Society, 1927, p. 634

摘要：

DOI：
作为产物：

描述：

3-碘苯酚在 sodium hydroxide 、溶剂黄146 、 potassium hexacyanoferrate(III) 、 sodium nitrite 作用下，生成 4-吲哚-3-硝基酚

参考文献：

名称：

Magnetic moment and atomic volume in supersaturated Fe–Cu solid solutions: Ab initiocalculations compared with experiments

摘要：

采用广义梯度近似的第一原理全电势线性化增强平面波法研究了非平衡面心立方（fcc）和体心立方（bcc）铁铜合金的性质。将 ab initio 计算结果与机械合金化的 FexCu100-x（x = 0 至 100）过饱和 bcc 和 fcc 固溶体的磁矩和原子体积进行了定量比较。计算结果表明，铜合金化导致 bcc 铁的磁矩略有增强。另一方面，与铜合金化后，fcc 铁的磁矩会更明显地增加到高自旋态。在实验中获得 fcc 溶液的所有铜浓度下，fcc 铁的磁矩都达到了与 bcc 合金大致相同的值，这与之前使用不同方法进行的 ab initio 计算结果相吻合。磁矩的增加伴随着原子体积的膨胀。计算得出的磁矩和体积行为与 fcc 和 bcc 铁-铜溶液的测量结果十分吻合。合金铁和铜之间的磁相互作用导致的磁体积膨胀，而不是正混合热，是观察到的原子体积增加的主要原因。

DOI：

10.1557/jmr.2000.0097

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文献信息

[EN] HETEROARYL COMPOUNDS AS PDE10A INHIBITORS<br/>[FR] COMPOSÉS HÉTÉROARYLE EN TANT QU'INHIBITEURS DE LA PDE 10A

申请人：GLENMARK PHARMACEUTICAL S A

公开号：WO2011132048A1

公开（公告）日：2011-10-27

The present invention provides heteroaryl compounds as Phosphodiesterase 10A (PDE I OA) inhibitors. In particular, compounds described herein are useful for treating or preventing diseases, conditions and/or disorders by inhibiting Phosphodiesterase 10A enzyme. Also provided herein are processes for preparing compounds described herein, Formula (I), intermediates used in their synthesis, pharmaceutical compositions thereof.

本发明提供了杂环芳基化合物作为磷酸二酯酶10A（PDE10A）抑制剂。具体来说，本文描述的化合物可用于通过抑制磷酸二酯酶10A酶来治疗或预防疾病、症状和/或疾病。本文还提供了制备本文描述的化合物、式（I）、用于它们合成的中间体以及其制药组合物的方法。
[EN] GELDANAMYCIN AND DERIVATIVES INHIBIT CANCER INVASION AND IDENTIFY NOVEL TARGETS<br/>[FR] GELDANAMYCINE ET SES DERIVES POUVANT INHIBER UNE PROLIFERATION CANCEREUSE ET IDENTIFIER DE NOUVELLES CIBLES

申请人：VAN ANDEL RES INST

公开号：WO2005095347A1

公开（公告）日：2005-10-13

Geldanamycin derivatives that block the uPA-plasmin network and inhibit growth and invasion by glioblastoma cells and other tumors at femtomolar concentrations are potentially highly active anti-cancer drugs. GA and various 17-amino-17-demethoxygelddanamycin derivatives are disclosed that block HGF/SF-mediated Met tyrosine kinase receptor-dependent uPA activation at fM levels. Other ansamycins (macbecins I and II), GA derivatives, and radicicol required concentrations several logs higher (≥nM) to achieve such inhibition. The inhibitory activity of tested compounds was discordant with the known ability of drugs of this class to bind to hsp90, indicating the existence of a novel target(s) for HGF/SF -mediated events in tumor development. Methods of using such compounds to inhibit cancer cell activities and to treat tumors are disclosed. Such treatment with low doses of these highly active compounds provide an option for treating various Met-expressing tumors, in particular invasive brain cancers, either alone or in combination with conventional surgery, chemotherapy, or radiotherapy.

盖尔达霉素衍生物可以在飞托摩尔浓度下阻断uPA-纤溶酶网络，抑制胶质母细胞瘤细胞和其他肿瘤的生长和侵袭，潜在地是高活性的抗癌药物。已披露了盖尔达霉素（GA）和各种17-氨基-17-去甲氧基盖尔达霉素衍生物，可以在飞托摩尔水平下阻断HGF/SF介导的Met酪氨酸激酶受体依赖的uPA激活。其他吖丝霉素类化合物（马克贝辛I和II）、盖尔达霉素衍生物和雷地可（radicicol）需要更高几个数量级（≥nM）的浓度才能实现这种抑制作用。经测试的化合物的抑制活性与该类药物已知结合到hsp90的能力不符，表明存在一种新的靶标，用于抑制HGF/SF介导的肿瘤发展事件。公开了使用这类化合物来抑制癌细胞活动和治疗肿瘤的方法。用这些高活性化合物的低剂量进行治疗为治疗各种表达Met的肿瘤提供了一种选择，特别是侵袭性脑癌，可以单独使用或与常规手术、化疗或放疗结合使用。
Synthesis of Polycyclic Benzonitriles via a One-Pot Aryl Alkylation/Cyanation Reaction

作者：Brian Mariampillai、Dino Alberico、Valérie Bidau、Mark Lautens

DOI：10.1021/ja064742p

日期：2006.11.1

A norbornene-mediated palladium-catalyzed tandem alkylation/cyanation sequence is described in which an alkyl-aryl bond and a nitrile-aryl bond are formed in one pot. A variety of sterically hindered, five-, six-, and seven-membered ring benzonitriles were synthesized in good yields from easily accessible starting materials.

描述了降冰片烯介导的钯催化串联烷基化/氰化序列，其中在一个锅中形成烷基-芳基键和腈-芳基键。各种空间位阻、五元、六元和七元环苯甲腈从容易获得的起始材料中以良好的产率合成。
Application of Secondary Alkyl Halides to a Domino Aryl Alkylation Reaction for the Synthesis of Aromatic Heterocycles

作者：Alena Rudolph、Nils Rackelmann、Marc-Olivier Turcotte-Savard、Mark Lautens

DOI：10.1021/jo802180h

日期：2009.1.2

intramolecular ortho-alkylation proceeds in a domino process with various termination steps, generating two new carbon−carbon or carbon−nitrogen bonds in one pot, to afford an array of polycyclic heterocycles. The use of enantioenriched substrates has shown that this palladium-catalyzed reaction is stereospecific, proceeding with minimal erosion of ee.

描述了芳基碘化物与仲烷基卤化物的钯催化的，降冰片烯介导的邻烷基化反应。分子间或分子内的正烷基化反应在具有不同终止步骤的多米诺过程中进行，在一个罐中生成两个新的碳-碳或碳-氮键，从而提供了一系列多环杂环。富含对映体的底物的使用已表明，该钯催化的反应具有立体定向性，且对ee的侵蚀最小。
Oxidative Approach Enables Efficient Access to Cyclic Azobenzenes

作者：Martin S. Maier、Katharina Hüll、Martin Reynders、Bryan S. Matsuura、Philipp Leippe、Tongil Ko、Lukas Schäffer、Dirk Trauner

DOI：10.1021/jacs.9b08794

日期：2019.10.30

high-yielding protocol that relies on the oxidative cyclization of diani-lines. In combination with a modular substrate synthesis, it allows for rapid access to diversely functionalized diazocines on gram scales. Our work systematically explores substituent effects on the photoisomerization and thermal relaxation of diazocines. It will enable their incorporation into a wide variety of functional molecules

偶氮苯是多功能光开关，已广泛应用于从光药理学到材料科学的各个领域。除了常规偶氮苯之外，最近还出现了环状重氮辛。尽管重氮辛具有迷人的构象和光物理特性，但它们的使用受到其合成可及性的限制。在此，我们提出了一种依赖于二苯胺氧化环化的通用、高产方案。结合模块化底物合成，它允许快速获得克级的多样化功能化重氮辛。我们的工作系统地探索了取代基对重氮辛的光异构化和热弛豫的影响。它将能够将它们整合到各种各样的功能分子中，释放这些新兴光开关的全部潜力。该方法可用于合成具有九元中心环和独特性质的新型环状偶氮苯。

4-吲哚-3-硝基酚 | 50590-07-3

物质功能分类

分子结构分类

物化性质

计算性质

安全信息

SDS

上下游信息

反应信息

文献信息

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