2-(4-氯苯基)硫代吡啶-3-羰酰氯 | 97936-44-2

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 中文名称: 2-(4-氯苯基)硫代吡啶-3-羰酰氯
• 英文名称: 2-<(4-chlorophenyl)thio>nicotinic acid chloride
• 英文别名: 2-(4-chlorophenylthio)-3-pyridinecarbonylchloride；2-[(4-Chlorophenyl)Thio]Pyridine-3-Carbonyl Chloride；2-(4-chlorophenyl)sulfanylpyridine-3-carbonyl chloride
• CAS: 97936-44-2
• 化学式: C₁₂H₇Cl₂NOS
• mdl: MFCD00067836
• 分子量: 284.166
• InChiKey: NGZIPUKLQDTFOS-UHFFFAOYSA-N

物化性质

• 熔点：
  100 °C
• 沸点：
  407.6±40.0 °C(Predicted)
• 密度：
  1.47±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  55.3
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险类别码：
  R34
• 危险品运输编号：
  UN 3261
• 海关编码：
  2933399090
• 安全说明：
  S26,S36/37/39

SDS

Name:	2-[(4-Chlorophenyl)thio]pyridine-3-carbonyl chloride 95+% Material Safety Data Sheet
Synonym:
CAS:	97936-44-2

Section 1 - Chemical Product MSDS Name:2-[(4-Chlorophenyl)thio]pyridine-3-carbonyl chloride 95+% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
97936-44-2	2-[(4-Chlorophenyl)thio]pyridine-3-car	95+%	unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
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 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:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area. 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# 97936-44-2: 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: pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
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: C12H7Cl2NOS
Molecular Weight: 284

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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:
Oxidizing agents, bases, alcohols, amines.
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# 97936-44-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-[(4-Chlorophenyl)thio]pyridine-3-carbonyl chloride - 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: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3261
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
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.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 97936-44-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 97936-44-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 97936-44-2 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：

  2-(4-氯苯基)硫代吡啶-3-羰酰氯 以 吡啶 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.5h， 生成 5-Oxo-5H-pyrido<3',2':5,6>pyrimido<2,1-b><1,3>benzothiazole
  参考文献：
  名称：

  Monge; Martinez-Merino; Cenarruzabeitia, European Journal of Medicinal Chemistry, 1985, vol. 20, # 1, p. 61 - 66

  摘要：

  DOI：
• 作为产物：
  描述：

  2-氯烟酸 在 氢氧化钾 、 氯化亚砜 作用下， 以 二乙二醇 为溶剂， 反应 8.0h， 生成 2-(4-氯苯基)硫代吡啶-3-羰酰氯
  参考文献：
  名称：

  Monge; Martinez-Merino; Cenarruzabeitia, European Journal of Medicinal Chemistry, 1985, vol. 20, # 1, p. 61 - 66

  摘要：

  DOI：

文献信息

• [EN] CANNABINOID RECEPTOR AGONISTS<br/>[FR] AGONISTES DU RECEPTEUR CANNABINOIDE
  申请人：SCHERING CORP

  公开号：WO2004000807A1

  公开（公告）日：2003-12-31

  A compound of the formula (I) or a pharmaceutically acceptable salt thereof, wherein: R1, R2, R3, R4, R5, R6, L1, L2, M, n, p, X, Y and Z are as described in the specification; pharmaceutical compositions thereof, methods of making said pharmaceutical compositions; and methods of use thereof.

  式(I)的化合物或其药学上可接受的盐，其中：R1、R2、R3、R4、R5、R6、L1、L2、M、n、p、X、Y和Z如说明书中所述；其药物组合物，制备该药物组合物的方法；以及使用该药物的方法。
• Design and synthesis of substrate-mimic inhibitors of mycothiol-S-conjugate amidase from Mycobacterium tuberculosis
  作者：Belhu B. Metaferia、Satyajit Ray、Jeremy A. Smith、Carole A. Bewley

  DOI：10.1016/j.bmcl.2006.10.031

  日期：2007.1

  The Staudinger reaction between a polymer-supported triphenylphosphine reagent and pseudo-disaccharide azides is successfully applied to synthesize a variety of substrate-mimic mycothiol analogs. Screening of this new group of analogs against the mycobacterial detoxification enzyme mycothiol-S-conjugate amidase (MCA) yielded several modest inhibitors (IC50 values around 50 mu M) and provided additional structure-activity relationships for future optimization of inhibitors of MCA and its homologs. (c) 2006 Published by Elsevier Ltd.
• CANNABINOID RECEPTOR AGONISTS
  申请人：Schering Corporation

  公开号：EP1539693B1

  公开（公告）日：2008-03-12
• US7217732B2
  申请人：——

  公开号：US7217732B2

  公开（公告）日：2007-05-15
• Monge; Martinez-Merino; Cenarruzabeitia, European Journal of Medicinal Chemistry, 1985, vol. 20, # 1, p. 61 - 66
  作者：Monge、Martinez-Merino、Cenarruzabeitia、et al.

  DOI：——

  日期：——