3-氯-4-氟硫代苯甲酰胺 | 130560-97-3

• 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: 3-氯-4-氟硫代苯甲酰胺
• 英文名称: 3-chloro-4-fluoro-thiobenzamide
• 英文别名: 3-Chloro-4-fluorothiobenzamide；3-chloro-4-fluorobenzenecarbothioamide
• CAS: 130560-97-3
• 化学式: C₇H₅ClFNS
• 分子量: 189.641
• InChiKey: RSGPCKCTKDCMRR-UHFFFAOYSA-N

物化性质

• 熔点：
  129 °C
• 沸点：
  285.5±50.0 °C(Predicted)
• 密度：
  1.434±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  如果按照规格使用和储存，则不会分解，未有已知危险反应。请避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  58.1
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  6.1
• 危险品标志：
  Xn
• 安全说明：
  S26,S36
• 危险类别码：
  R20/22
• 海关编码：
  2930909090
• 包装等级：
  III
• 危险品运输编号：
  2811

SDS

Name:	3-Chloro-4-fluorobenzene-1-carbothioamide tech Material Safety Data Sheet
Synonym:	3-Chloro-4-fluorothiobenzamid
CAS:	130560-97-3

Section 1 - Chemical Product MSDS Name:3-Chloro-4-fluorobenzene-1-carbothioamide tech Material Safety Data Sheet
Synonym:3-Chloro-4-fluorothiobenzamid

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
130560-97-3	3-Chloro-4-fluorobenzene-1-carbothioam		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.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be 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 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# 130560-97-3: 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: Not available.
Freezing/Melting Point: 129 - 131 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: C7H5ClFNS
Molecular Weight: 189.63

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Not available.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 130560-97-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Chloro-4-fluorobenzene-1-carbothioamide - 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# 130560-97-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 130560-97-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 130560-97-3 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-4-氟硫代苯甲酰胺 以 乙醇 、 丙酮 为溶剂， 反应 7.0h， 生成 6-(3-chloro-4-fluorophenyl)-5H-dibenzo[d,f][1,3]diazepine
  参考文献：
  名称：

  Alternative Synthesis of Dibenzo-and Dipyrido-[1,3]Diazepines from Thioamides and o,o′-Diaminobiaryls

  摘要：

  Thioamides were treated with iodomethane, and then o,o'-diaminobiphenyl or bipyridyl to afford 6-substituted-5H-dibenzo- or dipyrido [1,3]diazepines in good yields.

  DOI：

  10.1080/00397919708004101
• 作为产物：
  描述：

  3-氯-4-氟苯腈 在 ammonium sulfide 、 三乙胺 作用下， 以 吡啶 为溶剂， 以76%的产率得到3-氯-4-氟硫代苯甲酰胺
  参考文献：
  名称：

  一些邻位和对位卤代芳族腈与乙二胺的反应：咪唑啉的选择性合成

  摘要：

  乙二胺（EDA）与反应邻和/或对位被卤代苄腈没有导致预期的咪唑啉：有竞争力的芳香亲核取代（S Ñ观察到AR）来代替。这些咪唑啉的选择性合成是通过将EDA亲核加成到硫代苯甲酰胺衍生物中来进行的。腈和硫代酰胺衍生物之间的反应性差异是通过RHF / 6-31G **级的前沿轨道方法估算的，该方法预测了取代的硫代苯甲酰胺对EDA亲核加成的反应性更高。

  DOI：

  10.1016/j.tet.2004.04.075

文献信息

• Metal-free dehydrosulfurization of thioamides to nitriles under visible light
  作者：Tianxiao Xu、Tianpeng Cao、Qingyuan Feng、Shenlin Huang、Saihu Liao

  DOI：10.1039/d0cc01380c

  日期：——

  A visible light-mediated dehydrosulfurization of thioamides to nitriles is demonstrated, using an organic dye as a photocatalyst and air as an oxidant.

  使用可见光介导的噻酰胺向腈的脱硫化反应已经被证明，使用有机染料作为光催化剂，空气作为氧化剂。
• [EN] NOVEL 2-ARYLTHIAZOLE COMPOUNDS AS PPARALPHA AND PPARGAMA AGONISTS<br/>[FR] NOUVEAUX COMPOSES 2-ARYLTHIAZOLE UTILISES COMME AGONISTES DES RECEPTEURS PPARALPHA ET PPARGAMMA
  申请人：HOFFMANN LA ROCHE

  公开号：WO2004020420A1

  公开（公告）日：2004-03-11

  The present invention relates to compounds of formula (I) wherein Rl to R10, X, Y and n are as defined in the description and claims, and pharmaceutically acceptable salts and esters thereof. The compounds are useful for the treatment of diseases such as diabetes.

  本发明涉及式(I)的化合物，其中R1至R10、X、Y和n如描述和权利要求中所定义，并且其药学上可接受的盐和酯。这些化合物对于治疗疾病如糖尿病是有用的。
• Synthesis and antimycobacterial screening of new thiazolyl-oxazole derivatives
  作者：Yogita K. Abhale、Amit V. Sasane、Abhijit P. Chavan、Saddam Husen Shekh、Keshav K. Deshmukh、Sujit Bhansali、Laxman Nawale、Dhiman Sarkar、Pravin C. Mhaske

  DOI：10.1016/j.ejmech.2017.03.065

  日期：2017.5

  In the present study a series of 4-methyl-2-aryl-5-(2-aryl/benzyl thiazol-4-yl) oxazole (4a-v) have been synthesized and evaluated for their preliminary antitubercular, antimicrobial and cytotoxicity activity. Among all the synthesized compounds, 4v reported comparable activity against dormant M. tuberculosis H37Ra and M. bovis BCG strains with respect to standard drug rifampicin. The active compounds

  在本研究中，已经合成了一系列的4-甲基-2-芳基-5-（2-芳基/苄基噻唑-4-基）恶唑（4a-v），并对其初步的抗结核，抗微生物和细胞毒性活性进行了评估。在所有合成的化合物中，相对于标准药物利福平，4v报告了对休眠的结核分枝杆菌H37Ra和牛分枝杆菌BCG菌株相当的活性。使用MTT分析法进一步测试了来自抗结核研究的活性化合物的抗HeLa，A549和PANC-1细胞系的抗增殖活性，并且在评估的最大浓度下未显示出明显的细胞毒性活性。此外，发现合成的化合物具有潜在的抗菌活性，MIC范围为2.1-26.8μg/ mL。高效力，
• [EN] CYANOTRIAZOLE COMPOUNDS<br/>[FR] COMPOSÉS CYANOTRIAZOLE
  申请人：OTSUKA PHARMA CO LTD

  公开号：WO2015008872A1

  公开（公告）日：2015-01-22

  This invention relates to a cyanotriazole compound represented by the formula (1):, wherein each symbols are defined in the specification, or a salt thereof. The compound or a salt thereof stimulates the citric acid cycle activity and/or improves hyperglycemia with less side effects, and excellent safety, and therefore, it is useful for treating and/or preventing diseases or disorders on which citric acid cycle activation and/or improvement of hyperglycemia has a prophylactic and/or therapeutic effect, for example, diabetes, impaired glucose tolerance, insulin resistance, diabetic complications, obesity, dyslipidemia, hepatic steatosis, atherosclerosis and/or cardiovascular disease, as well as diseases or disorders that would benefit from stimulating energy expenditure.

  本发明涉及一种由式（1）表示的氰基三唑化合物，其中每个符号在规范中定义，或其盐。该化合物或其盐刺激柠檬酸循环活性和/或改善高血糖，副作用较少，安全性优异，因此，它对于治疗和/或预防柠檬酸循环激活和/或改善高血糖具有预防和/或治疗作用的疾病或疾病具有用处，例如糖尿病，糖耐量受损，胰岛素抵抗，糖尿病并发症，肥胖，血脂异常，肝脂肪变性，动脉粥样硬化和/或心血管疾病，以及那些受益于刺激能量消耗的疾病或疾病。
• Thiazole derivatives
  申请人：——

  公开号：US20040110807A1

  公开（公告）日：2004-06-10

  The present invention provides compounds of formula (I) 1 wherein R 1 to R 10 , X, Y and n are indicated in the specification, and pharmaceutically acceptable salts and esters thereof. The compounds are useful for the treatment of non-insulin dependent diabetes mellitus.

  本发明提供了式(I)1的化合物，其中R1至R10、X、Y和n在规范中指定，并且其药学上可接受的盐和酯。该化合物可用于治疗非胰岛素依赖型糖尿病。

表征谱图