异硫氰酸2-氯-6-甲基苯基酯 | 19241-34-0

• 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: 异硫氰酸2-氯-6-甲基苯基酯
• 中文别名: 2-氯-6-甲基异硫氰酸苯酯
• 英文名称: 2-chloro-6-methylphenyl isothiocyanate
• 英文别名: 1-chloro-2-isothiocyanato-3-methylbenzene
• CAS: 19241-34-0
• 化学式: C₈H₆ClNS
• mdl: MFCD00039643
• 分子量: 183.661
• InChiKey: MLQPKPCDKLACIG-UHFFFAOYSA-N

物化性质

• 沸点：
  80 °C2 mm Hg(lit.)
• 密度：
  1.231 g/mL at 25 °C(lit.)
• 闪点：
  225 °F

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  11
• 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：
  44.4
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  TOXIC
• 危险品标志：
  Xn,T,C
• 危险类别码：
  R20/21/22
• 危险品运输编号：
  UN 2206 6.1/PG 2
• WGK Germany：
  3
• 海关编码：
  2930909090
• 危险类别：
  TOXIC
• 安全说明：
  S26,S36/37/39
• 包装等级：
  III
• 危险性防范说明：
  P501,P261,P270,P210,P271,P264,P280,P370+P378,P337+P313,P305+P351+P338,P361+P364,P332+P313,P301+P310+P330,P302+P352+P312,P304+P340+P311,P403+P233,P403+P235,P405
• 危险性描述：
  H301+H311+H331,H315,H319,H335,H227
• 储存条件：
  0-6°C

SDS

Name:	2-Chloro-6-methylphenyl isothiocyanate 95+% Material Safety Data Sheet
Synonym:
CAS:	19241-34-0

Section 1 - Chemical Product MSDS Name:2-Chloro-6-methylphenyl isothiocyanate 95+% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
19241-34-0	2-Chloro-6-methylphenyl isothiocyanate	95+%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye irritation. Lachrymator (substance which increases the flow of tears).
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation.
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:

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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 foam, dry chemical, or carbon dioxide.

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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.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Store under nitrogen.

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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# 19241-34-0: 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: Liquid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 134 - 135 deg C @10mmHg
Freezing/Melting Point: Not available.
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: C8H6ClNS
Molecular Weight: 183.66

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents, acids, bases.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 19241-34-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Chloro-6-methylphenyl isothiocyanate - 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: TOXIC LIQUID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
IMO
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
RID/ADR
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, 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# 19241-34-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 19241-34-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 19241-34-0 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：

  异硫氰酸2-氯-6-甲基苯基酯 在 三乙胺 作用下， 以 乙醇 、 氯仿 为溶剂， 反应 18.0h， 生成 3-(2-Chloro-6-methylphenyl)-1-phenyl-2-sulfanylideneimidazolidin-4-one
  参考文献：
  名称：

  Design, Synthesis, and Biological Evaluation of Thio-Containing Compounds with Serum HDL-Cholesterol-Elevating Properties

  摘要：

  A novel series of substituted sulfanyldihydroimidazolones (1) that modulates high-density lipoprotein cholesterol (HDL-C) has been reported to have HDL-elevating properties in several animal models. Concerns about the chemical and metabolic stability of I directed us to explore the structure-activity relationship (SAR) of a related series of substituted thiohydantoins (2). Expansion of the scope of the thiohydantoin series led to exploration of compounds in related thio-containing ring systems 3-7 and the N-cyanoguanidine derivative 8. Compounds were tested sequentially in three animal models to assess their HDL-C elevating efficacy and safety profiles. Further evaluation of selected compounds in a dose-response paradigm culminated in the identification of compound 2.39 as a candidate compound for advanced preclinical. studies.

  DOI：

  10.1021/jm030219z
• 作为产物：
  描述：

  methyl N-(2-chloro-6-methylphenyl)carbamodithioate 在 sodium hydroxide 作用下， 以 甲苯 为溶剂， 反应 2.0h， 以92%的产率得到异硫氰酸2-氯-6-甲基苯基酯
  参考文献：
  名称：

  Chawng Siek Pak; In Kwon Youn; Yeon Soo Lee, Synthesis, 1982, # 11, p. 969 - 970

  摘要：

  DOI：
• 作为试剂：
  描述：

  2-氯-6-甲基苯胺 、 硫光气 、 N,N-二异丙基乙胺 在 异硫氰酸2-氯-6-甲基苯基酯 作用下， 以to afford 0.500 g of the desired product的产率得到异硫氰酸2-氯-6-甲基苯基酯
  参考文献：
  名称：

  Tricyclic compounds as mPGES-1 inhibitors

  摘要：

  本发明涉及公式(I)的三环化合物或其药学上可接受的盐，作为mPGES-1抑制剂。这些化合物是微粒体前列腺素E合成酶-1（mPGES-1）酶的抑制剂，因此在治疗多种疾病或病况引起的疼痛和/或炎症方面非常有用，例如哮喘、骨关节炎、类风湿性关节炎、急性或慢性疼痛和神经退行性疾病。

  公开号：

  US08519149B2

文献信息

• Substituted 1-aryl-3-heteroaryl-thioureas (or isothioureas) as antiatherosclerotic agents
  申请人：Wyeth

  公开号：US06455566B1

  公开（公告）日：2002-09-24

  Antiatherosclerotic agents are provided which are represented by Formulas I or II: wherein R is  wherein R9, R10, R11, R12, R13, and R14 are each, independently, hydrogen or a lower alkyl of 1-6 carbon atoms; R6, and R7 are each, independently, hydrogen, lower alkyl of 1-6 carbon atoms, or CH2COOR8, where R8 is a lower alkyl of 1-6 carbon atoms; and X is O or S; R1 is hydrogen or a lower alkyl of 1-6 carbon atoms; R2, R3, and R4 are each, independently, hydrogen or halogen; and R5 is a lower alkyl of 1-6 carbon atoms; or a pharmaceutically acceptable salt thereof.

  提供了代表为Formula I或II的抗动脉粥样硬化药物： 其中 R为 其中R9、R10、R11、R12、R13和R14分别独立地为氢或1-6个碳原子的较低烷基； R6和R7分别独立地为氢、1-6个碳原子的较低烷基或CH2COOR8，其中R8为1-6个碳原子的较低烷基；以及 X为O或S； R1为氢或1-6个碳原子的较低烷基； R2、R3和R4分别独立地为氢或卤素；以及 R5为1-6个碳原子的较低烷基； 或其药用可接受盐。
• Tricyclic Compounds As mPGES-1 Inhibitors
  申请人：Gharat Laxmikant A.

  公开号：US20120108583A1

  公开（公告）日：2012-05-03

  The present invention relates to tricyclic compounds of formula (I) or pharmaceutically acceptable salt thereof as mPGES-1 inhibitors. These compounds are inhibitors of the microsomal prostaglandin E synthase-1 (mPGES-1) enzyme and are therefore useful in the treatment of pain and/or inflammation from a variety of diseases or conditions, such as asthma, osteoarthritis, rheumatoid arthritis, acute or chronic pain and neurodegenerative diseases.

  本发明涉及式(I)的三环化合物或其药用可接受的盐作为mPGES-1抑制剂。这些化合物是微粒体前列腺素E合成酶-1（mPGES-1）酶的抑制剂，因此在治疗各种疾病或病况引起的疼痛和/或炎症方面具有用处，如哮喘、骨关节炎、类风湿性关节炎、急性或慢性疼痛和神经退行性疾病。
• Non-biaryl atropisomers derived from carbohydrates. Part 3: Rotational isomerism of sterically hindered heteroaryl imidazolidine-2-ones and 2-thiones
  作者：Martín Ávalos、Reyes Babiano、Pedro Cintas、Michael B. Hursthouse、José L. Jiménez、Mark E. Light、Juan C. Palacios、Guadalupe Silvero

  DOI：10.1016/j.tet.2005.06.017

  日期：2005.8

  The present work describes in detail the preparation and structural characterization of a series of heteroaryls in which an o,o′-disubstituted phenyl ring is connected through a single C–N bond to a heterocyclic fragment of a chiral imidazolidine-2-one or 2-thione. As a consequence of hindered rotation, some of these substances exist as stable rotamers at room temperature and can easily be separated

  目前的工作中详细描述了一系列杂芳基的制备和结构表征，其中ø，ö '二取代的苯基环通过一个C-N键连接至手性咪唑烷-2-酮或2所述的杂环片段-硫酮。由于旋转受阻，这些物质中的一些在室温下以稳定的旋转异构体形式存在，并且可以轻松进行分离和表征。还进行了分子力学计算以评估旋转障碍。
• [DE] SUBSTITUIERTE THIENOIMIDAZOLE, VERFAHREN ZU IHRER HERSTELLUNG, IHRE VERWENDUNG ALS MEDIKAMENT ODER DIAGNOSTIKUM SOWIE SIE ENTHALTENDES MEDIKAMENT<br/>[EN] SUBSTITUTED THIENOIMIDAZOLES, METHOD FOR PRODUCTION AND USE THEREOF AS MEDICAMENT OR DIAGNOSTIC AND MEDICAMENTS COMPRISING THE SAME<br/>[FR] THIENOIMIDAZOLES SUBSTITUES, PROCEDE DE PRODUCTION, UTILISATION COMME MEDICAMENT OU PRODUIT DE DIAGNOSTIC ET MEDICAMENT CONTENANT CES COMPOSES
  申请人：AVENTIS PHARMA GMBH

  公开号：WO2005026173A1

  公开（公告）日：2005-03-24

  Die Erfindung betrifft substituierte Thienoimidazole der Formel (I) oder (II) worin R1 bis R4 die in den Ansprüchen wiedergegebenen Bedeutungen haben. Medikamente, die Verbindungen dieses Typs enthalten, sind nützlich bei der Prävention oder Behandlung diverser Erkrankungen. So lassen sich die Verbindungen unter anderem verwenden zur Behandlung von Atemstörungen und des Schnarchens sowie zur Verbesserung des Atemantriebes, zur Behandlung von akuten und chronischen Erkrankungen der Niere und des Darms, durch ischämische und/oder Reperfusionsereignisse sowie durch proliferative oder durch fibrotische Ereignisse ausgelösten Erkrankungen, zur Behandlung oder Prophylaxe von Erkrankungen des zentralen Nervensystems, des Fettstoffwechsels und des Diabetes, der Blutgerinnung und des Befalls durch Parasiten.

  该发明涉及式(I)或(II)的取代噻唑咪唑化合物，其中R1至R4具有权利要求中所述的含义。含有这种类型化合物的药物在预防或治疗各种疾病方面是有用的。因此，这些化合物可用于治疗呼吸障碍和打鼾，改善呼吸驱动力，治疗急性和慢性肾脏和肠道疾病，通过缺血和/或再灌注事件引起的增殖性或纤维化事件，治疗或预防中枢神经系统疾病、脂质代谢和糖尿病、血液凝结和寄生虫感染。
• Use of 2-thioxo-imidazolin-4-one derivatives in the treatment of
  申请人：American Home Products Corporation

  公开号：US05554607A1

  公开（公告）日：1996-09-10

  A method for increasing the HDL cholesterol concentration in the blood of a mammal in need of increased HDL cholesterol blood concentration, which comprises administering to said mammal, orally or parenterally, a compound of formula I: ##STR1## wherein R is alkyl; a substituted or unsubstituted aromatic N, O or S heterocycle; substituted or unsubstituted aryl, arylalkyl, benzhydryl or indanyl, in which the substituents are one to three members independently selected from the group consisting of alkyl, alkoxy, alkylthio, alkenyl, alkynyl, halo, perfluoroalkyl, perfluoroalkyl or hydroxy; and R.sup.1 is aryl, alkyl, alkenyl, alkynyl or substituted aryl where the substituents are one to three members independently selected from the group consisting of alkyl, alkoxy, alkylthio, alkenyl, alkynyl, halo, perfluoroalkyl, perfluoroalkoxy or hydroxy.

  一种用于增加需要增加高密度脂蛋白胆固醇血浓度的哺乳动物血液中HDL胆固醇浓度的方法，包括向所述哺乳动物口服或静脉注射化合物I的步骤：##STR1##其中R为烷基；取代或未取代的芳香族N、O或S杂环；取代或未取代的芳基、芳基烷基、苯基甲基或茚基，在其中取代基是从烷基、烷氧基、烷硫基、烯基、炔基、卤素、全氟烷基、全氟烷基或羟基组成的群中独立选择的一到三个成员；以及R.sup.1为芳基、烷基、烯基、炔基或取代芳基，其中取代基是从烷基、烷氧基、烷硫基、烯基、炔基、卤素、全氟烷基、全氟烷氧基或羟基组成的群中独立选择的一到三个成员。