2-氟-5-甲基苯酚 | 63762-79-8

• 物质功能分类: 化学试剂 - 有机试剂 - 酚类
• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 中文名称: 2-氟-5-甲基苯酚
• 中文别名: 2-氟-5-甲酚；6-氟间甲酚
• 英文名称: 2-fluoro-5-methylphenol
• 英文别名: 4-fluoro-3-hydroxytoluene；6-fluoro-3-methylphenol
• CAS: 63762-79-8
• 化学式: C₇H₇FO
• mdl: MFCD00190101
• 分子量: 126.13
• InChiKey: XEHPMVZYZDQLDN-UHFFFAOYSA-N

物化性质

• 熔点：
  32 °C
• 沸点：
  173 °C(lit.)
• 密度：
  1.155 g/mL at 25 °C(lit.)
• 闪点：
  153 °F
• 稳定性/保质期：
  远离氧化物。

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  9
• 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：
  20.2
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  8
• 危险品标志：
  Xi
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• WGK Germany：
  3
• 海关编码：
  2908199090
• 危险品运输编号：
  2922
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  存放在密封容器中，并置于阴凉、干燥处。请确保存储位置远离氧化剂。

SDS

Name:	2-Fluoro-5-methylphenol 98% Material Safety Data Sheet
Synonym:	None Known
CAS:	63762-79-8

Section 1 - Chemical Product MSDS Name:2-Fluoro-5-methylphenol 98% Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
63762-79-8	2-Fluoro-5-methylphenol	98%	unlisted

Hazard Symbols: XN
Risk Phrases: 21/22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful in contact with skin and if swallowed. Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation. 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:
No information found.

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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:
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:
Treat symptomatically and supportively.

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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. Use water spray to keep fire-exposed containers cool. Combustible liquid and vapor.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Use a spark-proof tool. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous.
Keep container tightly closed. Avoid ingestion and inhalation. Wash clothing before reuse. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames. Use only with adequate ventilation. Keep away from heat and flame.
Storage:
Keep away from sources of ignition. Store in a cool, dry place.
Store in a tightly closed container.

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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# 63762-79-8: Personal Protective Equipment Eyes: Wear chemical splash goggles.
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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 173 deg C @760mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 67 deg C ( 152.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.155
Molecular Formula: C7H7FO
Molecular Weight: 126.13

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, ignition sources, excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong acids, strong bases.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Will not occur.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 63762-79-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Fluoro-5-methylphenol - 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
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 21/22 Harmful in contact with skin and 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 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 63762-79-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 63762-79-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 63762-79-8 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

制备方法与用途

2-氟-5-甲基苯酚简介

2-氟-5-甲基苯酚是一种苯酚类化合物。作为重要的基本有机原料，苯酚及其许多下游产品广泛应用于多个领域，主要用于制造酚醛树脂、双酚A和己内酰胺。而其衍生物如卤代酚、硝基酚和烷基酚则常用于医药、农药、油漆、染料、炸药及香料的生产。2-氟-5-甲基苯酚也是一种氟代化合物，在芳烃化合物中引入氟原子可以显著提升化合物的稳定性，同时改善其脂溶性和疏水性，有助于生物体内吸收与传递，并使其生理作用发生变化。因此，含氟医药和农药在性能上具有用量少、毒性低、药效高以及代谢能力强等特点，使它在新医药及农药品种中的应用比例逐渐提高。

制备方法

将1毫米摩尔的间甲基苯酚加入到4毫升的10%醋酸水溶液中。随后，向其中加入1.5毫米摩尔Selectfluor和0.05毫米摩尔Eosin Y，在室温下使用12瓦蓝光照射反应6小时。反应结束后，将反应液加入饱和NaCl水溶液中，并用二氯甲烷萃取。从有机层中取出液体后，经过无水硫酸钠干燥、过滤和减压蒸干，即可得到化合物粗品。接着，对化合物粗品进行硅胶柱层析，以乙酸乙酯与石油醚的体积比为1:9的比例作为流动相，并通过薄层层析（TLC）跟踪收集Rf值在0.3-0.5之间的洗脱液。最终，经过减压除去溶剂并干燥处理后，可以得到96毫克2-氟-5-甲基苯酚，收率为76%。

反应信息

• 作为反应物：
  描述：

  2-氟-5-甲基苯酚 在 氯化镁 、 三乙胺 、 paraformaldehyde 作用下， 以 乙腈 为溶剂， 生成 3-fluoro-2-hydroxy-6-methylbenzaldehyde
  参考文献：
  名称：

  EP1806332

  摘要：

  公开号：
• 作为产物：
  描述：

  2-甲氧基-4-甲基苯胺 在 吡啶盐酸盐 作用下， 生成 2-氟-5-甲基苯酚
  参考文献：
  名称：

  Synthesis and evaluation of the antiovulatory activity of a variety of melatonin analogs

  摘要：

  A series of melatonin analogues was synthesized and examined for ovulation-blocking activity. Deviation from the 5-methoxy group or substitution of the 1 position prevented activity. Activity was not particularly sensitive to minor variations in the N-acyl group nor was it significantly altered by methylation of position 2 or the alpha-methylene; however, a pronounced enhancement resulted from halogenation of the 6 position.

  DOI：

  10.1021/jm00187a015

文献信息

• Npy antagonists, preparation and uses
  申请人：Botez Iuliana

  公开号：US20090233910A1

  公开（公告）日：2009-09-17

  The present invention concerns novel compounds, their preparation and their uses, therapeutic uses in particular. More specifically it concerns derivative compounds having at least two aromatic cycles, their preparation and their uses, in particular in the area of human or animal health. These compounds have an affinity for the biological receptors of neuropeptide Y, NPY, present in the central and peripheral nervous systems. The compounds of the invention are preferably NPY antagonists, and more particularly antagonists of sub-type NPY Y1, and can therefore be used for the therapeutic or prophylactic treatment of any disorder involving NPY. The present invention also concerns pharmaceutical compositions containing said compounds, their preparation and their uses, as well as treatment methods using said compounds.

  本发明涉及新颖化合物，它们的制备和用途，特别是在治疗方面的用途。更具体地说，它涉及至少具有两个芳香环的衍生化合物，它们的制备和用途，特别是在人类或动物健康领域。这些化合物对存在于中枢和外周神经系统中的神经肽Y（NPY）的生物受体具有亲和力。本发明的化合物优选为NPY拮抗剂，更具体地说是NPY Y1亚型的拮抗剂，因此可用于治疗或预防涉及NPY的任何疾病。本发明还涉及含有所述化合物的药物组合物，其制备和用途，以及使用所述化合物的治疗方法。
• Triazolone derivatives
  申请人：Clark Richard

  公开号：US20080015199A1

  公开（公告）日：2008-01-17

  A Compound represented by the following general formula (1), salts thereof or hydrates of the foregoing is a novel compound useful for treatment and/or prevention of diseases associated with thrombus formation, and which is safer with suitable physicochemical stability. [wherein R 1a , R 1b , R 1c and R 1d each independently represent hydrogen, etc.; R 2 represents optionally substituted phenyl, etc.; R 3 represents optionally substituted C6-10 aryl, etc.; and Z 1 and Z 2 each independently represent hydrogen]

  以下一般式（1）表示的化合物，其盐或上述化合物的水合物是一种新型化合物，可用于治疗和/或预防与血栓形成相关的疾病，并且具有适当的物理化学稳定性，更安全。 [其中R1a，R1b，R1c和R1d分别独立表示氢等；R2表示可选择取代的苯基等；R3表示可选择取代的C6-10芳基等；Z1和Z2分别独立表示氢]
• PYRROLOPYRAZINE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS
  申请人：Hadida Ruah Sara Sabina

  公开号：US20120196869A1

  公开（公告）日：2012-08-02

  The invention relates to pyrrolopyrazine-spirocyclic piperidine amide compounds useful as inhibitors of ion channels. The invention also provides pharmaceutically acceptable compositions comprising the compounds of the invention and methods of using the compositions in the treatment of various disorders.

  这项发明涉及对离子通道具有抑制作用的吡咯吡嘧啶-螺环哌啶酰胺化合物。该发明还提供了包括该发明化合物的药学上可接受的组合物，以及使用这些组合物治疗各种疾病的方法。
• HIV protease inhibiting compounds
  申请人：Flentge Charles A.

  公开号：US20110003827A1

  公开（公告）日：2011-01-06

  A compound of the formula is disclosed as an HIV protease inhibitor. Methods and compositions for inhibiting an HIV infection are also disclosed.

  公开了一种具有以下公式的化合物，作为HIV蛋白酶抑制剂。还公开了抑制HIV感染的方法和组合物。
• [EN] TRIAZOLYL-SUBSTITUTED PYRIDYL COMPOUNDS USEFUL AS KINASE INHIBITORS<br/>[FR] COMPOSÉS PYRIDYLES À SUBSTITUTION TRIAZOLYLE UTILES COMME INHIBITEURS DE KINASES
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2013106614A1

  公开（公告）日：2013-07-18

  Compounds having the following formula:(I) wherein:A is an optionally substiuted triazole, or a stereoisomer or a pharmaceutically-acceptable salt thereof, are useful as kinase modulators, including IRAK-4 modulation.

  具有以下公式的化合物：（I）其中：A 是一个可选地取代的三唑环，或者其立体异构体或药用可接受的盐，可用作激酶调节剂，包括 IRAK-4 调节。