2-氯-4-氟苯磺酰氯 | 85958-57-2

• 物质功能分类: 有机原料 - 烃类化合物及其衍生物 - 烃类磺化物
• 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: 2-氯-4-氟苯磺酰氯
• 英文名称: 2-chloro-4-fluorobenzene-1-sulfonyl chloride
• 英文别名: 2-chloro-4-fluorobenzenesulfonyl chloride；2-chloro-4-fluoro-phenylsulfonyl chloride
• CAS: 85958-57-2
• 化学式: C₆H₃Cl₂FO₂S
• mdl: MFCD00052957
• 分子量: 229.059
• InChiKey: FCFPJKHVCHKCMP-UHFFFAOYSA-N

物化性质

• 熔点：
  27-31 °C
• 沸点：
  243-244 °C (lit.)
• 密度：
  1.569 g/mL at 25 °C (lit.)
• 闪点：
  >230 °F
• 稳定性/保质期：

  按规定使用和贮存的不会分解，避免潮湿。

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  12
• 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：
  42.5
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  8
• 危险品标志：
  C
• 安全说明：
  S26,S36/37/39,S45
• 危险类别码：
  R34
• WGK Germany：
  3
• 海关编码：
  2904909090
• 危险品运输编号：
  UN 3265 8/PG 3
• 包装等级：
  II
• 危险类别：
  8
• 危险标志：
  GHS05
• 危险性描述：
  H314
• 危险性防范说明：
  P280,P305 + P351 + P338,P310
• 储存条件：
  室温且干燥

SDS

Name:	2-Chloro-4-fluorobenzenesulfonyl chloride 98% Material Safety Data Sheet
Synonym:	None
CAS:	85958-57-2

Section 1 - Chemical Product MSDS Name:2-Chloro-4-fluorobenzenesulfonyl chloride 98% Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
85958-57-2	2-Chloro-4-fluorobenzenesulfonyl chlor	98	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. May cause chemical conjunctivitis and corneal damage.
Skin:
Causes skin burns. May cause skin rash (in milder cases), and cold and clammy skin with cyanosis or pale color.
Ingestion:
May cause severe and permanent damage to the digestive tract. Causes gastrointestinal tract burns. May cause perforation of the digestive tract. May cause systemic effects.
Inhalation:
Causes chemical burns to the respiratory tract. Aspiration may lead to pulmonary edema. May cause systemic effects.
Chronic:
Effects may be delayed.

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Section 4 - FIRST AID MEASURES
Eyes: Get medical aid immediately. Do NOT allow victim to rub eyes or keep eyes closed. Extensive irrigation with water is required (at least 30 minutes).
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Destroy contaminated shoes.
Ingestion:
Do not induce vomiting. If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid immediately.
Inhalation:
Get medical aid immediately. 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:
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam. 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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation. Do not get water inside containers.

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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. Keep container tightly closed. Do not ingest or inhale. Do not allow contact with water. Use only in a chemical fume hood. Discard contaminated shoes. Keep from contact with moist air and steam.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area. 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 ventilation to keep airborne concentrations low.
Exposure Limits CAS# 85958-57-2: 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 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: Liquid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 108 - 110 deg C @ 1mmHg
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: C6H3Cl2FO2S
Molecular Weight: 228.9842

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions. Moisture sensitive.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Oxidizing agents, strong bases.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, oxides of sulfur, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 85958-57-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Chloro-4-fluorobenzenesulfonyl 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 LIQUID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3265
Packing Group: III
IMO
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3265
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3265
Packing group:

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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# 85958-57-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 85958-57-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 85958-57-2 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-氯-4-氟苯磺酰氯 在 palladium on activated charcoal 盐酸 、 sodium hydroxide 、 硫酸 、 二氧化硫 、 三氧化硫 、 氨 、 氢气 、 硝酸 、 溶剂黄146 、 三乙胺 、 sodium nitrite 作用下， 以 四氢呋喃 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 20.0~60.0 ℃ 、10.0 kPa 条件下， 反应 35.0h， 生成 phenyl 4-chloro-2-fluoro-5-sulfamoylbenzenesulfonale
  参考文献：
  名称：

  5-氨磺酰基邻氨基苯甲酸，具有水利尿活性的磺酰胺系列。

  摘要：

  通过亲核取代反应，从2,4-二卤代-5-氨磺酰基苯磺酸开始，或者在大多数情况下，从苯基2,4-二卤代5-氨磺酰基苯磺酸开始合成一系列4，N-二取代的5-氨磺酰基邻氨基苯甲酸。后一种方法是基于苯氧基磺酰基相对于亲核试剂（例如胺，酚和硫醇）的相对稳定性，以及作为形成SO3H基团的最终步骤进行平滑水解或氢解裂解的可能性。在评价这些化合物在大鼠口服（po），狗在口服和静脉注射（iv）中的利尿作用时，发现了许多高活性物质。最好的狗的口服剂量为0.02 mg / kg。结果在表中给出，并讨论了该系列中的构效关系。除了苯氧基的已知作用外，丁基磺酰基和环烷基磺酰基以及特别是当它们位于邻氨基苯甲酸分子的4位时的N-甲基苯胺基自由基还显示出杰出的活化作用。合成了与三种活性最高的化合物相对应的磺胺酸异构体，并证明在大鼠中完全无活性。

  DOI：

  10.1021/jm00362a017
• 作为产物：
  描述：

  2-氯-4-氟苯胺 在 盐酸 、 二氧化硫 、 溶剂黄146 、 sodium nitrite 作用下， 生成 2-氯-4-氟苯磺酰氯
  参考文献：
  名称：

  5-氨磺酰基邻氨基苯甲酸，具有水利尿活性的磺酰胺系列。

  摘要：

  通过亲核取代反应，从2,4-二卤代-5-氨磺酰基苯磺酸开始，或者在大多数情况下，从苯基2,4-二卤代5-氨磺酰基苯磺酸开始合成一系列4，N-二取代的5-氨磺酰基邻氨基苯甲酸。后一种方法是基于苯氧基磺酰基相对于亲核试剂（例如胺，酚和硫醇）的相对稳定性，以及作为形成SO3H基团的最终步骤进行平滑水解或氢解裂解的可能性。在评价这些化合物在大鼠口服（po），狗在口服和静脉注射（iv）中的利尿作用时，发现了许多高活性物质。最好的狗的口服剂量为0.02 mg / kg。结果在表中给出，并讨论了该系列中的构效关系。除了苯氧基的已知作用外，丁基磺酰基和环烷基磺酰基以及特别是当它们位于邻氨基苯甲酸分子的4位时的N-甲基苯胺基自由基还显示出杰出的活化作用。合成了与三种活性最高的化合物相对应的磺胺酸异构体，并证明在大鼠中完全无活性。

  DOI：

  10.1021/jm00362a017

文献信息

• Sulfonamides having antiangiogenic and anticancer activity
  申请人：——

  公开号：US20040157836A1

  公开（公告）日：2004-08-12

  Compounds having methionine aminopeptidase-2 inhibitory (MetAP2) are described. Also described are pharmaceutical compositions comprising the compounds, methods of treatment using the compounds, methods of inhibiting angiogenesis, and methods of treating cancer.

  描述了具有蛋氨酸氨基肽酶-2抑制剂（MetAP2）的化合物。还描述了包括这些化合物的药物组合物、使用这些化合物的治疗方法、抑制血管生成的方法以及治疗癌症的方法。
• NOVEL SUBSTITUTED OCTAHYDROCYCLOPENTA[C]PYRROL-4-AMINES AS CALCIUM CHANNEL BLOCKERS
  申请人：Stewart Andrew O.

  公开号：US20100130558A1

  公开（公告）日：2010-05-27

  The present application relates to calcium channel inhibitors containing compounds of formula (I) wherein L 1 , L 2 , R 1 , R 2 , and R 3 are as defined in the specification. The present application also relates to compositions comprising such compounds, and methods of treating conditions and disorders using such compounds and compositions.

  本申请涉及含有式（I）化合物的钙通道抑制剂，其中L1、L2、R1、R2和R3如规范中所定义。本申请还涉及包含这种化合物的组合物，以及使用这种化合物和组合物治疗疾病和疾病的方法。
• [EN] SULFONAMIDE SUBSTITUTED XANTHINE DERIVATIVES FOR USE AS PEPCK INHIBITORS<br/>[FR] DERIVES DE XANTHINE SUBSTITUES PAR DES SULFONAMIDES ET UTILES COMME INHIBITEURS DE PEPCK
  申请人：HOFFMANN LA ROCHE

  公开号：WO2004074288A1

  公开（公告）日：2004-09-02

  The present invention is concerned with sulfonamide substituted xanthine derivatives of formula (I) or a pharmaceutically acceptable salts or prodrugs thereof, wherein R1, R2 and R3 are as defined in the specification. Compounds of formula (I) and pharmaceutically acceptable salts or prodrugs thereof show activity as modulators of gluconeogenesis.

  本发明涉及式(I)的磺酰胺取代的黄嘌呤衍生物或其药用可接受的盐或前药，其中R1、R2和R3如说明书中所定义。式(I)的化合物及其药用可接受的盐或前药作为糖异生调节剂显示出活性。
• [EN] BROMODOMAIN INHIBITORS<br/>[FR] INHIBITEURS DE BROMODOMAINE
  申请人：ABBVIE INC

  公开号：WO2014206150A1

  公开（公告）日：2014-12-31

  The present invention provides for compounds of formula (I). wherein Rx, Ry, Rx1, L1, G1, A1, A2, A3, and A4 have any of the values defined in the specification, and pharmaceutically acceptable salts thereof, that are useful as agents in the treatment of diseases and conditions, including inflammatory diseases, cancer, and AIDS. Also provided are pharmaceutical compositions comprised of one or more compounds of formula (I).

  本发明提供了式（I）的化合物。其中Rx、Ry、Rx1、L1、G1、A1、A2、A3和A4具有规范中定义的任何值，并且其药学上可接受的盐，可用作治疗疾病和病症的药剂，包括炎症性疾病、癌症和艾滋病。还提供了由一种或多种式（I）的化合物组成的药物组合物。
• Discovery and Optimization of 2-Amino-4-methylquinazoline Derivatives as Highly Potent Phosphatidylinositol 3-Kinase Inhibitors for Cancer Treatment
  作者：Songwen Lin、Chunyang Wang、Ming Ji、Deyu Wu、Yuanhao Lv、Kehui Zhang、Yi Dong、Jing Jin、Jiajing Chen、Jingbo Zhang、Li Sheng、Yan Li、Xiaoguang Chen、Heng Xu

  DOI：10.1021/acs.jmedchem.8b00416

  日期：2018.7.26

  intensive efforts to develop new cancer therapeutics that target this pathway. In this work, we discovered a series of novel 2-amino-4-methylquinazoline derivatives through a hybridization and subsequent scaffold hopping approach that were highly potent class I PI3K inhibitors. Lead optimization resulted in several promising compounds (e.g., 19, 20, 37, and 43) with nanomolar PI3K potencies, prominent

  磷脂酰肌醇3激酶（PI3K）信号的增加是癌症中最常见的变化之一，促使人们投入大量精力开发针对该途径的新型癌症疗法。在这项工作中，我们通过杂交和随后的支架跳跃方法发现了一系列新型的2-氨基-4-甲基喹唑啉衍生物，它们是高效的I类PI3K抑制剂。先导物优化导致了几个有前途的化合物（例如，19，20，37，和43）以纳摩尔效力PI3K，突出的抗增殖活性，有利的PK曲线，以及在体内抗肿瘤效力的鲁棒性。更有趣的是，与19和20相比，37和图43显示了在原位胶质母细胞瘤异种移植模型中改善的脑渗透和体内功效。此外，进行了初步的安全性评估，包括hERG通道抑制，AMES，CYP450抑制和单剂量毒性，以表征其毒理学特性。

表征谱图