N-氯甲基苯并噻唑-2-硫酮 | 41526-42-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 中文名称: N-氯甲基苯并噻唑-2-硫酮
• 中文别名: N-氯甲基-苯并噻唑-2-硫酮
• 英文名称: 3-chloromethyl-3H-benzothiazole-2-thione
• 英文别名: 3-Chlormethyl-3H-benzothiazol-2-thion；N-Chloromethyl-benzothiazole-2-thione；3-(chloromethyl)-1,3-benzothiazole-2-thione
• CAS: 41526-42-5
• 化学式: C₈H₆ClNS₂
• mdl: MFCD00796314
• 分子量: 215.727
• InChiKey: XHZRTBILUWRQBR-UHFFFAOYSA-N

物化性质

• 熔点：
  126-131 °C
• 沸点：
  338.9±44.0 °C(Predicted)
• 密度：
  1.3867 (rough estimate)
• 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)：
  3.1
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  60.6
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S24,S36/37
• 危险类别码：
  R21/22,R43,R38
• 海关编码：
  2934999090
• 储存条件：
  存储于阴凉干燥处。

SDS

Name:	N-Chloromethylbenzothiazole-2-Thione, 98% Material Safety Data Sheet
Synonym:	3-Chloromethyl-3H-Benzothiazole-2-Thione
CAS:	41526-42-5

Section 1 - Chemical Product MSDS Name: N-Chloromethylbenzothiazole-2-Thione, 98% Material Safety Data Sheet
Synonym: 3-Chloromethyl-3H-Benzothiazole-2-Thione

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SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
41526-42-5	N-Chloromethylbenzothiazole-2-Thione	98	unlisted

Hazard Symbols: XN
Risk Phrases: 21/22 38 43

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SECTION 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Harmful in contact with skin and if swallowed. Irritating to skin. May cause sensitization by skin contact.The toxicological properties of this material have not been fully investigated.Moisture sensitive. Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May cause skin sensitization, an allergic reaction, which becomes evident upon re-exposure to this material. The toxicological properties of this material have not been fully investigated.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. 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:
Repeated or prolonged exposure may cause allergic reactions in sensitive individuals.

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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:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists. 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 breathing is difficult, give oxygen. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide. Use agent most appropriate to extinguish fire. Do NOT get water inside containers.

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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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions. Provide ventilation. Do not get water inside containers.

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SECTION 7 - HANDLING and STORAGE
Handling:
Wash hands before eating. Use only in a well-ventilated area. Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Keep container tightly closed. Do not allow contact with water. Wash clothing before reuse. Keep from contact with moist air and steam.
Storage:
Store in a cool, dry place. Store in a tightly closed container. Store protected from moisture.

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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 general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits. Exposure Limits CAS# 41526-42-5: 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 a chemical apron. Wear appropriate 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: white to off-white
Odor: Weakly irritating
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 125 - 128 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H6ClNS2
Molecular Weight: 215.72

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SECTION 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, moisture, excess heat, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong acids, strong bases, strong oxidizing agents, strong reducing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, oxides of nitrogen, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.

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SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 41526-42-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
N-Chloromethylbenzothiazole-2-Thione - 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: XN
Risk Phrases:
R 21/22 Harmful in contact with skin and if swallowed. R 38 Irritating to skin. R 43 May cause sensitization by skin contact.
Safety Phrases:
S 24 Avoid contact with skin. S 36/37 Wear suitable protective clothing and gloves. WGK (Water Danger/Protection) CAS# 41526-42-5: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 41526-42-5 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 41526-42-5 is not listed on the TSCA inventory. It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 2/19/1999 Revision #2 Date: 3/18/2003 The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  N-氯甲基苯并噻唑-2-硫酮 在 溶剂黄146 、 锌 作用下， 以 苯 为溶剂， 生成 3-甲基-2(3H)-苯并噻唑硫酮
  参考文献：
  名称：

  Stavrovskaya,V.I.; Kolosova,M.O., Journal of general chemistry of the USSR, 1960, vol. 30, p. 711 - 715

  摘要：

  DOI：
• 作为产物：
  描述：

  2-巯基苯并噻唑 在 氯化亚砜 作用下， 以 甲醇 、 水 、 1,2-二氯乙烷 为溶剂， 反应 3.0h， 生成 N-氯甲基苯并噻唑-2-硫酮
  参考文献：
  名称：

  D'Amico, John J.; Suba, Lydia; Ruminski, Peter G., Journal of Heterocyclic Chemistry, 1985, vol. 22, p. 1479 - 1482

  摘要：

  DOI：

文献信息

• 2-Aminopurine analogs having HSP90-inhibiting activity
  申请人：Kasibhatla Rao Srinivas

  公开号：US20050113340A1

  公开（公告）日：2005-05-26

  2-Aminopurine analogs are described and demonstrated or predicted to have utility as Heat Shock Protein 90 (HSP90) inhibiting agents in the treatment and prevention of various HSP90 mediated disorders, e.g., proliferative disorders. Method of synthesis and use of such compounds are also described and claimed.

  本文描述了2-氨基嘌呤类似物，并展示或预测其作为热休克蛋白90（HSP90）抑制剂，在治疗和预防各种HSP90介导的疾病，例如增殖性疾病方面具有实用性。还描述和声明了这些化合物的合成方法和使用方法。
• 2-Aminopurine Analogs Having HSP90-Inhibiting Activity
  申请人：Kasibhatla Rao Srinivas

  公开号：US20070185064A1

  公开（公告）日：2007-08-09

  2-Aminopurine analogs are described and demonstrated or predicted to have utility as Heat Shock Protein 90 (HSP90) inhibiting agents in the treatment and prevention of various HSP90 mediated disorders, e.g., proliferative disorders. Method of synthesis and use of such compounds are also described and claimed.

  本文描述了2-氨基嘌呤类似物，并证明或预测其在治疗和预防各种HSP90介导的疾病（如增生性疾病）中作为HSP90抑制剂具有实用价值。还描述和声称了这种化合物的合成方法和使用方法。
• Derivatives of 2-thioxo-3-benzothiazoline acetonitrile, process for their preparation and their use as leguminous plant growth regulants
  申请人：MONSANTO COMPANY

  公开号：EP0022353A1

  公开（公告）日：1981-01-14

  The present invention relates to compounds of the formula wherein T equals hydrogen, alkyl containing 1 to 5 carbon atoms, trifluoromethyl, hydroxy, chloro, bromo or fluoro. The invention also relates to a process for preparing said compounds as well as to the use of said compounds in a method of regulating leguminous plant growth and to plant growth regulant compositions.

  本发明涉及如下式的化合物 其中 T 等于氢、含 1 至 5 个碳原子的烷基、三氟甲基、羟基、氯、溴或氟。本发明还涉及制备所述化合物的工艺，以及所述化合物在豆科植物生长调节方法中的用途和植物生长调节剂组合物。
• Deazapurine derivatives as HSP90-Inhibitors
  申请人：Conforma Therapeutics Corporation

  公开号：EP2145888A1

  公开（公告）日：2010-01-20

  Heterobicyclic compounds of formula I are described and demonstrated to have utility as Heat Shock Protein 90 (HSP90) inhibiting agent. Method of synthesis and use of such compounds are also described.

  描述并证明了式 I 的杂双环化合物作为热休克蛋白 90（HSP90）抑制剂的实用性。还描述了合成和使用此类化合物的方法。
• Doelling, W.; Hildebrandt, Andrea, Journal fur praktische Chemie (Leipzig 1954), 1989, vol. 331, # 3, p. 439 - 446
  作者：Doelling, W.、Hildebrandt, Andrea

  DOI：——

  日期：——