3-氯苯并[b]噻吩-2-甲酰胺 | 21211-09-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 中文名称: 3-氯苯并[b]噻吩-2-甲酰胺
• 中文别名: 3-氯苯硫基噻吩-2-甲酰胺；3-氯苯并噻吩-2-甲酰胺；3-氯苯并(B)噻吩-2-羰基氯
• 英文名称: 3-chlorobenzo-[b]thiophene-2-carboxamide
• 英文别名: 3-Chlorbenzothiophen-2-carbonsaeureamid；3-chlorobenzothiophene-2-carboxamide；3-chloro-1-benzothiophene-2-carboxamide；3-chloro[1]benzothiophene-2-carboxamide；3-chloro-benzo[b]thiophene-2-carboxylic acid amide；3-chlorobenzo[b]thiophene-2-carboxamide
• CAS: 21211-09-6
• 化学式: C₉H₆ClNOS
• mdl: MFCD00067793
• 分子量: 211.672
• InChiKey: XAELQWGFCUUJNM-UHFFFAOYSA-N

物化性质

• 熔点：
  234-236°C
• 稳定性/保质期：
  远离高温、火花和火焰，避免接触氧化剂和强还原剂。

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  71.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090
• 储存条件：
  将其存放在阴凉、干燥的紧密容器中保存。

SDS

Name:	3-Chlorobenzo[b]thiophene-2-carboxamide 97% Material Safety Data Sheet
Synonym:
CAS:	21211-09-6

Section 1 - Chemical Product MSDS Name:3-Chlorobenzo[b]thiophene-2-carboxamide 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
21211-09-6	3-Chlorobenzo[b]thiophene-2-carboxamid	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes 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 skin and eyes.
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:
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# 21211-09-6: 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: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 235 - 237 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C9H6ClNOS
Molecular Weight: 212

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
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# 21211-09-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Chlorobenzo[b]thiophene-2-carboxamide - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
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 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 21211-09-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 21211-09-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 21211-09-6 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-氯苯并[b]噻吩-2-甲酰胺 在 potassium carbonate 、 硫代乙酰胺 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 sodium t-butanolate 、 三氯氧磷 作用下， 以 N,N-二甲基甲酰胺 、 苯 为溶剂， 反应 13.0h， 生成 5-amino-1,2-dihydro[1]benzothieno[3,2-d]thieno[2,3-b]pyridine
  参考文献：
  名称：

  Polycyclic N-Heterocyclic Compounds. 57 Syntheses of Fused Furo(or Thieno)[2,3-b]pyridine Derivatives via Smiles Rearrangement and Cyclization

  摘要：

  An efficient methodology for the synthesis of thieno[2,3-c][2,7] naphthyridine (6), thieno[2,3-c]isoquinoline (11), furo[2,3-c]isoquinoline (14), [1]benzothieno[3,2-d]thieno[2,3-b]pyridine (21), and [1]benzothieno[3,2-d]furo-2,3-b]pyridine (26) skeletons from 4-[o-cyanoarylthio(or oxy)]butyronitriles with base via Smiles type rearrangement reaction followed by the cyclization is described.

  DOI：

  10.3987/com-01-9168
• 作为产物：
  描述：

  3-氯苯并ób]噻酚-2-羰酰氯 在 吡啶 、 三氯化铝 作用下， 以 氯苯 、 苯 为溶剂， 生成 3-氯苯并[b]噻吩-2-甲酰胺
  参考文献：
  名称：

  Jayachandran, T.; Paramasivam, R.; Ramakrishnan, V. T., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1986, vol. 25, p. 89 - 91

  摘要：

  DOI：

文献信息

• Thienylpyrrole fungicidal agents
  申请人：American Cyanamid Company

  公开号：US05480902A1

  公开（公告）日：1996-01-02

  There are provided fungicidal thienyl- and furylpyrrole compounds of formula I ##STR1## Further provided are compositions and methods comprising those compounds for the protection of plants from fungal infestation and disease.

  提供了公式I的杀真菌噻吩基和呋喃基吡咯烷化合物。此外，还提供了包含这些化合物的组合物和方法，用于保护植物免受真菌侵害和疾病。
• Thienyl-and furylpyrrole insecticidal and acaricidal agents
  申请人：American Cyanamid Company

  公开号：US05492925A1

  公开（公告）日：1996-02-20

  There are provided thienyl- and furylpyrrole compounds of formula I ##STR1## and their use for the control of insects and acarina. Further provided are compositions and methods comprising those compounds for the protection of plants from attack by insects and acarina.

  提供了式I的噻吩基和呋喃基吡咯化合物，以及它们用于控制昆虫和螨虫的用途。还提供了包含这些化合物的组合物和方法，用于保护植物免受昆虫和螨虫的侵害。
• N-(benzothienopyrazol)amide antirhinoviral agents
  申请人：E. I. Du Pont de Nemours and Company

  公开号：US04140785A1

  公开（公告）日：1979-02-20

  Certain N-(benzothienopyrazol)amides such as 2,2-diethyl-N-(1-methyl-1-H-(1)benzothieno[3,2-c]-pyrazol-3-yl)butanamide are useful for the prophylaxis and therapy of diseases caused by rhinoviruses.

  某些N-(苯并噻吩吡唑)酰胺，如2,2-二乙基-N-(1-甲基-1-H-(1)苯并噻吩[3,2-c]-吡唑-3-基)丁酰胺，对由鼻病毒引起的疾病的预防和治疗具有用处。
• N-(Benzothienopyrazol)-amides and pharmaceutical compositions containing them
  申请人：E.I. DU PONT DE NEMOURS AND COMPANY

  公开号：EP0005357A1

  公开（公告）日：1979-11-14

  N-(Benzothienopyrazol)-amides of formula [in which R, is methyl or ethyl; R2 is cyclohexyl, phenyl, 3-pyridyl. C2-5 haloalkyl, C3-5 alkoxyalkyl or (wherein R3 and R4 are hydrogen, methyl or ethyl; and R5 is hydrogen or C1-5 alkyl): and R6 is hydrogen, chlorine, fluorine, methyl, 6,7-methylenedioxy, 6,7-dimethoxy, 6,7-diacetoxy or -NR7RB (wherein R7 and R8 are hydrogen, methyl or ethyl; with the provisos that (a) when R2 is cyclohexyl, then R6 is hydrogen. methyl or ethyl, (b) when R2 is phenyl, then R6 is hydrogen, and (c) when R2 is 3-pyridyl, then R6 is hydrogen or fluorine] and pharmaceutically acceptable acid addition salts thereof. The compounds exhibit a strong antiviral activity. Pharmaceutical compositions containing the compounds are described and exemplified.

  式中的 N-(苯并噻吩吡唑)-酰胺 [其中 R 是甲基或乙基；R2 是环己基、苯基、3-吡啶基。C2-5卤代烷基、C3-5烷氧基烷基或 (其中 R3 和 R4 为氢、甲基或乙基；R5 为氢或 C1-5 烷基）：且 R6 为氢、氯、氟、甲基、6,7-亚甲基二氧基、6,7-二甲氧基、6,7-二乙酰氧基或 -NR7RB （其中 R7 和 R8 为氢、甲基或乙基；但书为 (a) 当 R2 为环己基时，则 R6 为氢。(b) 当 R2 为苯基时，则 R6 为氢；以及 (c) 当 R2 为 3-吡啶基时，则 R6 为氢或氟] 及其药学上可接受的酸加成盐。这些化合物具有很强的抗病毒活性。本文描述并举例说明了含有这些化合物的药物组合物。
• Thienyl- and furylpyrrole derivatives, their preparation and their use as insecticides and acaricides
  申请人：AMERICAN CYANAMID COMPANY

  公开号：EP0641794A1

  公开（公告）日：1995-03-08

  There are provided thienyl- and furylpyrrole compounds of formula I wherein R, R₁ and R₂are each independently hydrogen, halogen, NO₂ or CHO, and when R₁ and R₂ are taken together with the carbon atoms to which they are attached, they may form a ring in which R₁R₂ is represented by the structure: L, T, V and Ware each independently hydrogen, halogen, CN or NO₂; Ais O or S; Xis CN, NO₂, C₁-C₆ haloalkyl, S(O)mCF₂R₃ or C(S)NR₄R₅; R₃is hydrogen, F, Cl, Br, CF₂H, CCl₂H, CClFH, CF₃ or CCl₃; mis an integer of 0, 1 or 2; R₄ and R₅are each independently hydrogen, C₁-C₄ alkyl optionally substituted with one or more halogen atoms, or phenyl optionally substituted with one or more halogen atoms, NO₂ groups, CN groups, C₁-C₄ alkyl groups optionally substituted with one or more halogen atoms, or C₁-C₄ alkoxy groups optionally substituted with one or more halogen atoms; Yis hydrogen, halogen, C₁-C₆ haloalkyl, S(O)mCF₂R₃, CN or phenyl optionally substituted with one or more halogen atoms, NO₂ groups, CN groups, C₁-C₄ alkyl groups optionally substituted with one or more halogen atoms, or C₁-C₄ alkoxy groups optionally substituted with one or more halogen atoms; Zis hydrogen, halogen or C₁-C₆ haloalkyl; Bis R₆, OR₆ or CN; R₆is as defined in the specification provided that when A is S, X is S(O)mCF₂R₃ and Z is hydrogen, then Y is hydrogen, halogen, C₁-C₆ haloalkyl, S(O)mCF₂R₃ or CN; and further provided that when the pyrrole ring is substituted with hydrogen at each of the pyrrole carbon atoms adjacent to the ring nitrogen atom, then X cannot be CN or NO₂, and their use for the control of insects and acarina. Further provided are compositions and methods comprising those compounds for the protection of plants from attack by insects and acarina.

  提供了式 I 的噻吩基和呋喃基吡咯化合物 其中 R、R₁ 和 R₂ 各自独立地为氢、卤素、NO₂ 或 CHO，当 R₁ 和 R₂ 连同它们所连接的碳原子时，它们可以形成一个环，其中 R₁R₂ 由结构表示： L、T、V 和 Ware 各自独立地为氢、卤素、CN 或 NO₂； A 是 O 或 S； X是CN、NO₂、C₁-C₆卤代烷基、S(O)mCF₂R₃或C(S)NR₄R₅； R₃ 是氢、F、Cl、Br、CF₂H、CCl₂H、CClFH、CF₃ 或 CCl₃； 误为 0、1 或 2 的整数； R₄ 和 R₅ 各自独立地为氢、 任选被一个或多个卤素原子取代的 C₁-C₄ 烷基，或 任选被一个或多个卤素原子取代的苯基、 NO₂ 基团、 CN 基团、 可选择被一个或多个卤素原子取代的 C₁-C₄ 烷基，或 任选被一个或多个卤素原子取代的 C₁-C₄ 烷氧基； Y是氢、卤素、C₁-C₆卤代烷基、S(O)mCF₂R₃、CN或 任选被一个或多个卤素原子取代的苯基、 NO₂ 基团、 CN 基团、 可选择被一个或多个卤素原子取代的 C₁-C₄ 烷基，或 任选被一个或多个卤素原子取代的 C₁-C₄ 烷氧基； Z 是氢、卤素或 C₁-C₆ 卤代烷基； 双 R₆、OR₆ 或 CN； R₆ 如说明书中所定义，条件是当 A 是 S、X 是 S(O)mCF₂R₃ 和 Z 是氢时，则 Y 是氢、卤素、C₁-C₆ 卤代烷基、S(O)mCF₂R₃ 或 CN；进一步规定，当吡咯环在邻近环氮原子的每个吡咯碳原子上被氢取代时，则 X 不能是 CN 或 NO₂，以及它们在防治昆虫和螨虫方面的用途。 进一步提供了包含这些化合物的组合物和方法，用于保护植物免受昆虫和刺吸虫的侵袭。