3-甲基-1,3-苯并噁唑-2(3H)-硫酮 | 13673-63-7

• 物质功能分类: 有机原料 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑类
• 中文名称: 3-甲基-1,3-苯并噁唑-2(3H)-硫酮
• 中文别名: 3-甲基-2(3H)-苯丙唑硫酮；3-甲基-2(3H)-苯丙噁唑硫酮
• 英文名称: 3-methylbenzoxazole-2-thione
• 英文别名: 3-Methyl-benzoxazolin-2-thion；3-Methyl-2-benzoxazolinthion；3-methylbenzoxazoline-2-thione；3-methylbenzo[d]oxazole-2(3H)-thione；N-Methylbenzoxazolinthion；3-Methyl-benzoxazolthion；3-Methyl-1,3-benzoxazole-2(3H)-thione；3-methyl-1,3-benzoxazole-2-thione
• CAS: 13673-63-7
• 化学式: C₈H₇NOS
• mdl: MFCD00459943
• 分子量: 165.216
• InChiKey: VMOIPIVQHVFUFO-UHFFFAOYSA-N

物化性质

• 熔点：
  132-135
• 沸点：
  272.25°C (rough estimate)
• 密度：
  1.1979 (rough estimate)
• 溶解度：
  14.9 [ug/mL]
• 稳定性/保质期：
  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  44.6
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S22,S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P264,P271,P280,P302+P352,P304+P340+P312,P305+P351+P338,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H315,H319,H335
• 储存条件：
  存于阴凉干燥处。

SDS

Name:	3-Methyl-2(3H)-benzoxazolethione 97% Material Safety Data Sheet
Synonym:
CAS:	13673-63-7

Section 1 - Chemical Product MSDS Name:3-Methyl-2(3H)-benzoxazolethione 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
13673-63-7	3-Methyl-2(3H)-benzoxazolethione	97%	unlisted

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

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

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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.

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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.
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:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 13673-63-7: 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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Needles
Color: light brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 132-135 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: C8H7NOS
Molecular Weight: 165.22

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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:
Carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 13673-63-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Methyl-2(3H)-benzoxazolethione - 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:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 13673-63-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 13673-63-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 13673-63-7 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：

  3-甲基-1,3-苯并噁唑-2(3H)-硫酮 在 sodium triacetoxyborohydride 、 溶剂黄146 、 三氟乙酸 作用下， 以 甲醇 、 1,2-二氯乙烷 为溶剂， 生成 6-((((3R,4R,6S)-6-benzhydryl-4-hydroxytetrahydro-2H-pyran-3-yl)amino)methyl)-3-methylbenzo[d]oxazole-2(3H)-thione
  参考文献：
  名称：

  Substituted Pyran Derivatives

  摘要：

  提供了在单胺转运系统上表现出强效活性的某些3,6-二取代和2,4,5-三取代吡喃衍生物。这些3,6和2,4,5吡喃物在探究它们与单胺转运体系的结合效应以及与影响中枢神经系统的各种疾病之间的关系，或作为治疗涉及单胺转运和相关系统的各种中枢神经系统相关疾病的方法中是有用的。

  公开号：

  US20140309427A1
• 作为产物：
  描述：

  3-甲基-2-苯并恶唑酮 在 tetraphosphorus decasulfide 作用下， 生成 3-甲基-1,3-苯并噁唑-2(3H)-硫酮
  参考文献：
  名称：

  Desai et al., Journal of the Chemical Society, 1934, p. 1186,1190

  摘要：

  DOI：

文献信息

• FUNGICIDAL MIXTURES
  申请人：Gregory Vann

  公开号：US20100240619A1

  公开（公告）日：2010-09-23

  Disclosed is a fungicidal composition comprising (a) at least one compound selected from the compounds of Formula 1 N-oxides, and salts thereof, wherein R 1 , R 2 , A, G, W, Z 1 , X, J, and n are as defined in the disclosure, and (b) at least one additional fungicidal compound. Also disclosed is a method for controlling plant diseases caused by fungal plant pathogens comprising applying to the plant or portion thereof, or to the plant seed, a fungicidally effective amount of the aforesaid composition. Also disclosed is a composition comprising component (a) of aforesaid composition and at least one insecticide. Also disclosed are compounds of Formula 1A, 1B and 1C, wherein R 1 , R 2 , A, G, W, Z 1 , X, J, n, Z 3 , M and J 1 are as defined in the disclosure.

  公开了一种含真菌化合物，包括：(a)至少一种选自公式1 N-氧化物的化合物，以及它们的盐类，其中R1，R2，A，G，W，Z1，X，J和n如公开所述定义，以及（b）至少一种额外的含真菌化合物。还公开了一种控制由真菌植物病原体引起的植物病害的方法，包括将有效量的前述组合物施用于植物或其部分，或施用于植物种子。还公开了一种组合物，包括前述组合物的组分(a)和至少一种杀虫剂。还公开了公式1A，1B和1C的化合物，其中R1，R2，A，G，W，Z1，X，J，n，Z3，M和J1如公开所述定义。
• Photoaddition of benzoxazole-2-thiones with alkenes
  作者：Takehiko Nishio、Yo-ichi Mori、Ikuo Iida、Akira Hosomi

  DOI：10.1039/p19960000921

  日期：——

  The photochemical reactions of the benzoxazole-2-thiones 6 have been examined. Irradiation of 3-unsubstituted benzoxazole-2-thione 6a in the presence of alkenes 2 gave 2-alkylated benzoxazoles 7, 9–15 and 8 (in the case of 2a). Irradiation of 3-substituted benzoxazole-2-thiones 6b–e and acrylonitrile 2f yielded the 2-alkylidenebenzoxazoles 17, 22 and 24–25. Irradiation of 6b–e in the presence of 1,1-di-and tetra-substituted alkenes 2a,c and e gave the amide derivatives 18–20, 23 and 26. The 3-(alk-ω-enyl)-benzoxazole-2-thiones 6g–i gave the lactam derivatives 28g–i upon irradiation. The formation of these photoproducts can be explained in terms of the intermediacy of amino spiro-thietanes, which are derived by [2 + 2] photocycloaddition of the CS bond of benzoxazole-2-thiones and the CC bond of alkenes.

  苯并噁唑-2-硫酮6的光化学反应已被研究。在烯烃2的存在下，3-未取代的苯并噁唑-2-硫酮6a的光照产生了2-烷基化苯并噁唑7、9–15和8（对于2a的情况）。3-取代的苯并噁唑-2-硫酮6b–e和丙烯腈2f的光照生成了2-亚烷基苯并噁唑17、22和24–25。在1,1-二取代和四取代烯烃2a、c和e的存在下，6b–e的光照产生了酰胺衍生物18–20、23和26。3-(烯基)-苯并噁唑-2-硫酮6g–i在光照下生成了内酰胺衍生物28g–i。这些光产物的形成可以通过氨基螺硫醚的中间体来解释，这些中间体是通过苯并噁唑-2-硫酮的CS键和烯烃的CC键的[2 + 2]光环加成反应衍生而来的。
• [EN] SUBSTITUTED AROMATIC N-HETEROCYCLIC COMPOUNDS AS INHIBITORS OF MITOGEN-ACTIVATED PROTEIN KINASE INTERACTING KINASE 1 (MNK1) AND 2 (MNK2)<br/>[FR] COMPOSÉS N-HÉTÉROCYCLIQUES AROMATIQUES SUBSTITUÉS EN TANT QU'INHIBITEURS DE PROTÉINE KINASE ACTIVÉE PAR MITOGÈNE INTERAGISSANT AVEC LA KINASE 1 (MNK1) ET LA KINASE 2 (MNK2)
  申请人：UNIV NORTHWESTERN

  公开号：WO2017075367A1

  公开（公告）日：2017-05-04

  Disclosed are substituted aromatic N-heterocyclic compounds. The disclosed compounds typically exhibit kinase inhibition activity, for example, and inhibit Mnk1 kinase and/or Mnk2 kinase. The disclosed compounds may be used in pharmaceutical compositions and methods for treating diseases or disorders associated with Mnk1 kinase activity and/or Mnk2 kinase activity, such as cancers, diabetes, autism, and fragile X syndrome.

  揭示了替代芳香族N-杂环化合物。所述化合物通常表现出激酶抑制活性，例如，抑制Mnk1激酶和/或Mnk2激酶。所述化合物可用于制备药物组合物和治疗与Mnk1激酶活性和/或Mnk2激酶活性相关的疾病或紊乱的方法，如癌症、糖尿病、自闭症和脆性X综合征。
• Quinolines and nitrogenated derivative therof substituted in 4-position by a piperidine-containing moiety and their use as antibacterial agents
  申请人：——

  公开号：US20040138219A1

  公开（公告）日：2004-07-15

  Piperidine derivatives of formula (I) and pharmaceutically derivatives thereof useful in methods of treatment of bacterial infections in mammals, particularly in man. 1

  式(I)的哌啶衍生物及其药学衍生物在哺乳动物中，特别是在人类中，用于治疗细菌感染的方法中具有有用价值。
• Quinolines and nitrogenated derivative thereof substituted in 4-position by a piperidine-containing moiety and their use as antibacterial agents
  申请人：SmithKline Beecham, p.l.c.

  公开号：US07205408B2

  公开（公告）日：2007-04-17

  Piperidine derivatives and pharmaceutically acceptable derivatives thereof useful in methods of treatment of bacterial infections in mammals, particularly in man.

  哌啶衍生物及其药学上可接受的衍生物，在哺乳动物，特别是人类中用于治疗细菌感染的方法中具有应用价值。

表征谱图