异硫氰酸2-氯-4-甲基苯基 | 57878-93-0

• 物质功能分类: 化学试剂 - 有机试剂 - 氰酸酯/异氰酸酯
• 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-4-甲基苯基
• 中文别名: 2-氯-4-甲基苯基异硫氰酸酯
• 英文名称: 2-chloro-4-methyl-phenyl isothiocyanate
• 英文别名: 2-Chlor-4-methyl-phenylisothiocyanat；2-Chlor-4-methyl-phenylsenfoel；2-chloro-1-isothiocyanato-4-methylbenzene；2-chloro-4-methylphenyl isothiocyanate；2-chloro-4-methylphenyl-isothiocyanate
• CAS: 57878-93-0
• 化学式: C₈H₆ClNS
• mdl: MFCD00046791
• 分子量: 183.661
• InChiKey: UIZZXGXTVVWRED-UHFFFAOYSA-N

物化性质

• 沸点：
  138°C/20mm
• 密度：
  1.22
• 稳定性/保质期：
  在常温常压下保持稳定，应避免与水接触。

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：
  IRRITANT-HARMFUL
• 海关编码：
  2930909090
• 危险品标志：
  Xn
• 危险类别码：
  R20/21/22,R36/37/38
• 安全说明：
  S26,S36/37/39

SDS

Name:	2-Chloro-4-methylphenyl isothiocyanate 95+% Material Safety Data Sheet
Synonym:
CAS:	57878-93-0

Section 1 - Chemical Product MSDS Name:2-Chloro-4-methylphenyl isothiocyanate 95+% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
57878-93-0	2-Chloro-4-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:
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 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# 57878-93-0: 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: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 84 - 86 deg C @0.3mmHg
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: 184

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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:
Bases, oxidizing agents, reducing agents, amines.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, 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# 57878-93-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Chloro-4-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 SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
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# 57878-93-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 57878-93-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 57878-93-0 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-4-甲基苯基 在 potassium carbonate 作用下， 以 水 为溶剂， 反应 28.0h， 生成 4-(6-methylbenzo[d]thiazol-2-yl)morpholine
  参考文献：
  名称：

  An “on-water” exploration of CuO nanoparticle catalysed synthesis of 2-aminobenzothiazoles

  摘要：

  一种“水上”一锅法被设计用于从邻卤素（-F、-Cl、-Br和-I）取代的不对称硫脲制备2-氨基苯并噻唑。对于邻-I和邻-Br底物，反应在无金属的条件下，在碱的促进下生成2-氨基苯并噻唑。然而，相对惰性的邻-Cl和邻-F底物仅在存在CuO纳米颗粒的条件下进行分子内芳香硫化反应，生成2-氨基苯并噻唑。该方法为利用邻-Cl和邻-F底物提供了简便的氨基苯并噻唑合成途径。催化剂可多次回收使用，且活性无显著下降。其他显著特点包括对多种功能团的良好耐受性、邻-I和邻-Br底物不需要进行层析纯化，以及在温和条件下提供中等至优良的产物收率，从而使该方法成为现有方法的高度环保替代品。

  DOI：

  10.1039/c2gc35575b
• 作为产物：
  描述：

  对甲苯异硫氰酸酯 在 2,6-二叔丁基-4-甲基苯酚 、 copper dichloride 作用下， 以 四氢呋喃 为溶剂， 反应 6.0h， 以81%的产率得到异硫氰酸2-氯-4-甲基苯基
  参考文献：
  名称：

  通过 C-H 官能化异硫氰酸酯定向芳烃的邻位选择性卤化

  摘要：

  摘要已经描述了在温和反应条件下通过 C-H 官能化芳烃的邻位选择性卤化。在该反应中，Cu(II)X2 用作卤化物源。它是合成2-卤代芳香族异硫氰酸酯的一种简单、通用、高效的方法。所有反应均在优化的反应条件下进行，以提供各自所需的产率高的产物。 图文摘要 我们开发了一种通用、简单、有效的方法，用于在温和的条件下通过邻位选择性卤化异硫氰酸酯合成 2-卤代芳基异硫氰酸酯。反应条件。Cu(II)X2 用作该方法的卤化物源。所有反应均在优化的反应条件下进行，从而以良好至高产率提供各自所需的产物。

  DOI：

  10.1007/s10562-017-2234-y
• 作为试剂：
  描述：

  2-氯-4-甲基苯胺 、 硫光气 、 N,N-二异丙基乙胺 在 异硫氰酸2-氯-4-甲基苯基 作用下， 以to afford 1.5 g of the desired product的产率得到异硫氰酸2-氯-4-甲基苯基
  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

• [EN] NON NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS<br/>[FR] INHIBITEURS NON NUCLÉOSIDIQUES DE LA TRANSCRIPTASE INVERSE
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2005118575A1

  公开（公告）日：2005-12-15

  The invention relates to compounds of formula (I) wherein Ar, X, R1, R2, R3 and R4 are as defined herein and pharmaceutical compositions thereof useful, either alone or in combination with other therapeutic agents as reverse transcriptase inhibitors against wild type and single or double mutant strains of HIV for the treatment or prophylaxis of HIV infection.

  这项发明涉及式(I)的化合物，其中Ar、X、R1、R2、R3和R4如本文所定义，并且它们的药物组合物，可单独使用或与其他治疗剂联合使用，作为针对HIV的野生型和单一或双重突变株的逆转录酶抑制剂，用于治疗或预防HIV感染。
• 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。
• 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。
• [EN] 2-THIOXO-IMIDAZOLIDIN-4-ONE DERIVATIVES AND THEIR USE FOR INCREASING HDL CHOLESTEROL CONCENTRATION<br/>[FR] DERIVES 2-THIOXO-IMIDAZOLIN-4-ONE ET LEUR UTILISATION POUR AUGMENTER LA CHOLESTEROLEMIE A LIPOPROTEINE DE HAUTE DENSITE
  申请人：AMERICAN HOME PRODUCTS CORPORATION

  公开号：WO1997019932A1

  公开（公告）日：1997-06-05

  (EN) Compounds and 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) 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, perfluoroalkoxy or hydroxy; and R1 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.(FR) Composés et procédé permettant d'augmenter la concentration en cholestérol à lipoprotéines de haute densité (HDL) dans le sang d'un mammifère nécessitant une concentration accrue de cholestérol HDL, ledit procédé consistant à administrer audit mammifère, par voie orale ou parentérale, un composé de formule (I). Dans la formule (I), R représente alkyle; un hétérocycle N, O, ou S aromatique substitué ou non; aryle, arylalkyle, benzhydryle ou indanyl substitué ou non dans lequel les substituants peuvent être un, deux ou trois éléments indépendamment sélectionnés dans le groupe formé par: alkyle, alcoxy, akylthio, alcényle, alcynyle, halo, perfluoroalkyle, perfluoroalcoxy ou hydroxy; et R1 représente aryle, alkyle, alcényle, alcynyle ou aryle substitué dans lequel les substituants peuvent être un, deux ou trois éléments indépendamment sélectionnés dand le groupe formé par: alkyle, alcoxy, alkythio, alcényle, alcynyle, halo, perfluoroalkyle, perfluoroalcoxy ou hydroxy.

  化合物和一种方法，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的血液中的高密度脂蛋白胆固醇浓度，该方法包括向该哺乳动物口服或静脉注射式给予式(I)的化合物，其中R是烷基; 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，苯基甲基或吲哚基，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，全氟烷氧基或羟基中独立选择的一到三个成员; 而R1是芳基，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，全氟烷氧基或羟基中独立选择的一到三个成员。
• Anthelmintic 1-(substituted phenyl)-3-alkanimidoyl ureas
  申请人：Sterling Drug Inc.

  公开号：US03984467A1

  公开（公告）日：1976-10-05

  The compounds of this invention are novel imidoylureas having anthelmintic activity and imidoylthioureas having antifertility activity. They are prepared by the reaction of appropriate amidines with appropriate isocyanates or isothiocyanates.

  本发明的化合物是具有驱虫活性的新型咪唑脲和具有抗生育活性的咪唑硫脲。它们是通过适当的胺基与适当的异氰酸酯或异硫氰酸酯反应制备而成。

表征谱图