6-氯-2-甲基-3,4-二氢-2H-1-苯并噻因-4-酮 | 147713-35-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 硫铬烷
• 中文名称: 6-氯-2-甲基-3,4-二氢-2H-1-苯并噻因-4-酮
• 英文名称: 6-chloro-2-methyl-1-thiochroman-4-one
• 英文别名: 6-chloro-2-methylthiochroman-4-one；6-chloro-2-methyl-3,4-dihydro-2H-1-benzothiin-4-one；6-chloro-2-methyl-2,3-dihydrothiochromen-4-one
• CAS: 147713-35-7
• 化学式: C₁₀H₉ClOS
• 分子量: 212.7
• InChiKey: NNOKTEYBUWSOCV-UHFFFAOYSA-N

物化性质

• 熔点：
  64 °C
• 沸点：
  343.0±42.0 °C(Predicted)
• 密度：
  1.295±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  42.4
• 氢给体数：
  0
• 氢受体数：
  2

SDS

Name:	6-Chloro-2-methyl-3 4-dihydro-2h-1-benzothiin-4-one tech Material Safety Data Sheet
Synonym:
CAS:	147713-35-7

Section 1 - Chemical Product MSDS Name:6-Chloro-2-methyl-3 4-dihydro-2h-1-benzothiin-4-one tech Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
147713-35-7	6-Chloro-2-methyl-3,4-dihydro-2H-1-ben		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# 147713-35-7: 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: 64 - 65 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: C10H9ClOS
Molecular Weight: 212.7

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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, chlorine, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 147713-35-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
6-Chloro-2-methyl-3,4-dihydro-2H-1-benzothiin-4-one - 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# 147713-35-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 147713-35-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 147713-35-7 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：

  6-氯-2-甲基-3,4-二氢-2H-1-苯并噻因-4-酮 在 羟胺 、 溶剂黄146 、 三乙胺 作用下， 以 乙醇 、 水 、 丙酮 为溶剂， 反应 1.0h， 生成
  参考文献：
  名称：

  PHOTOSENSITIVE RESIN COMPOSITION, OXIME SULFONATE COMPOUND, METHOD FOR FORMING CURED FILM, CURED FILM, ORGANIC EL DISPLAY DEVICE, AND LIQUID CRYSTAL DISPLAY DEVICE

  摘要：

  揭示了一种光敏树脂组合物，包括：（组分A）由式（1）表示的肟磺酸盐化合物；（组分B）包括具有可被酸分解的基团的树脂，该基团通过酸分解形成羧基或酚羟基；和（组分C）溶剂 其中在式（1）中，R1表示烷基、芳基或杂芳基，每个R2独立地表示氢原子、烷基、芳基或卤素原子，Ar1表示邻芳撑基或邻杂芳撑基，X表示O或S，n表示1或2，前提是在化合物中存在两个或两个以上的R2时，至少有一个表示烷基、芳基或卤素原子。

  公开号：

  US20130171415A1
• 作为产物：
  描述：

  3-(4-氯苯硫基)丁酸 在 ytterbium(III) triflate 作用下， 以 氯苯 为溶剂， 反应 7.0h， 以98%的产率得到6-氯-2-甲基-3,4-二氢-2H-1-苯并噻因-4-酮
  参考文献：
  名称：

  使用路易斯酸催化剂的4-芳基丁酸分子内Friedel-Crafts反应合成1-四氢萘酮

  摘要：

  在催化量的路易斯酸（例如Bi（NTf 2）3和M（OTf）3）（M = Bi，Ga，In和稀土金属）催化下，4-芳基丁酸的分子内Friedel-Crafts反应可以有效地进行形成1-四氢萘酮。还分别从3-苯氧基丙酸和3-苯硫基丙酸以良好的产率获得了色曼-4-酮和硫代色烷-4-酮。

  DOI：

  10.1016/s0040-4039(03)00855-4

文献信息

• Chemo- and Diastereoselectivity in the Dimethyldioxirane Oxidation of 2,3-Dihydro-4<i>H</i>-1-benzothiopyran-4-ones and 4<i>H</i>-1-Benzothiopyran-4-ones. Unusual Reactivity of 4<i>H</i>-1-Benzothiopyran-4-one 1-Oxides¹
  作者：Tamás Patonay、Waldemar Adam、Albert Lévai、Péter Kövér、Márta Németh、Eva-Maria Peters、Karl Peters

  DOI：10.1021/jo001469f

  日期：2001.4.1

  the corresponding sulfides. The observed anomaly may be explained in terms of transannular stabilization of the transition structure (TS) for the sulfone formation, promoted through favorable conformational effects in the sulfoxide. Higher sulfoxide/sulfone ratios were found in solvents of greater hydrogen bond donor capacity, which is in accordance with the postulated stabilizing effect.

  通过二甲基二环氧乙烷（DMD）氧化1-硫代发色酮1-3产生相应的亚砜4-6或砜7-9；它们的相对量取决于所用氧化剂的量。由于在DMD攻击期间小的空间差异，在2-取代的1-硫代发色酮2和3的磺氧化中观察到低的非对映选择性。在1-硫代色酮10-12的DMD氧化中发现了一种不寻常的反应模式，其中亚砜13-15对亲电子氧化剂的反应性高于相应的硫化物。所观察到的异常现象可以通过砜形成的过渡结构（TS）的环空稳定来解释，该结构通过亚砜中的有利构象效应而得以促进。
• Synthesis of some thiochromeno[4,3-c]- and [3,4-c]-pyrazoles
  作者：Christopher D. Gabbutt、John D. Hepworth、B. Mark Heron、Simon J. Coles、Michael B. Hursthouse

  DOI：10.1039/b004149l

  日期：——

  Reaction of 3-hydroxymethylene- and 3-cyanomethylene-thiochroman-4-ones with various hydrazine derivatives affords 4H-thiochromeno[4,3-c]pyrazoles. The novel isomeric thiochromeno[3,4-c]pyrazoles result when 4-(dimethylaminomethylene)thiochroman-3-ones react with methyl- and phenyl-hydrazines. Acidic hydrolysis of 3-(dimethylhydrazonoethylidene)-2,2,6-trimethylthiochroman-4-one yields the 3-cyanom

  3-羟亚甲基-和3-氰基亚甲基-硫代色烷-4-酮与各种反应 肼衍生物提供4 H-硫代色素[4,3- c ]吡唑。当4-（二甲基氨基亚甲基）thiochroman-3-one与4-（二甲基氨基亚甲基）thiochroman-3-one反应时，会产生新的异构体thiochromeno [3,4- c ]吡唑甲基-和苯基肼。酸性的水解 的 3-（二甲基hydr基亚乙基）-2,2,6-三甲基硫代铬烷-4-一产生3-氰基亚甲基硫代苯并二氢吡喃-4-酮。形成6-氯-3-羟基亚甲基硫代chroman-4-one伴随着通过重排-碳共混拦截序列产生的硫代色满-3-基（氧代硫代色氨酸-3-基）甲烷衍生物。一种3-异丙烯基硫代色酮酸促进了3-羟亚甲基硫代色氨酸4-酮的重排反应，该化合物经历了Diels-Alder环加成反应，从而提供了一条新的途径来合成噻吨酮。
• Superelectrophilic Activation of Crotonic/Methacrylic Acids: Direct Access to Thiochroman-4-ones from Benzenethiols by Microwave-Assisted One-Pot Alkylation/Cyclic Acylation
  作者：Habiba Vaghoo、G. K. Surya Prakash、Arjun Narayanan、Rohit Choudhary、Farzaneh Paknia、Thomas Mathew、George A. Olah

  DOI：10.1021/acs.orglett.5b03172

  日期：2015.12.18

  efficient microwave-assisted protocol for the synthesis of 2-/3-methylthiochroman-4-ones by superacid-catalyzed alkylation followed by cyclic acylation (cyclization via intramolecular acylation) is described. Using easily accessible benzenethiols and crotonic acid/methacrylic acid with triflic acid (as catalyst of choice for needed optimal acidity), the reaction was tuned toward the formation of the cyclized

  描述了一种有效的微波辅助方案，该方案用于通过超酸催化的烷基化，然后进行环酰化（通过分子内酰化进行环化）来合成2- / 3-甲基硫代苯并二氢吡喃-4-酮。使用容易获得的苯硫醇和巴豆酸/甲基丙烯酸与三氟甲磺酸（作为需要的最佳酸度的选择催化剂），将反应调整为以良好的选择性和收率形成环化产物。提出了涉及形成碳-碳超亲电物质的机制。
• Tricyclic amino alcohols, processes for synthesis of same and use of same as anti-inflammatory drugs
  申请人：Berger Markus

  公开号：US20060167025A1

  公开（公告）日：2006-07-27

  The invention relates to tricyclic amino alcohols of general formula (I) method for synthesis of same and use of same as anti-inflammatory agents.

  该发明涉及通式（I）的三环氨基醇、其合成方法以及作为抗炎药物的应用。
• ACTINIC RADIATION-CURING TYPE INK SET, INKJET RECORDING METHOD, AND PRINTED MATERIAL
  申请人：FUJIFILM CORPORATION

  公开号：US20130230701A1

  公开（公告）日：2013-09-05

  Disclosed is an actinic radiation-curing type ink set comprising a colored ink composition and a clear ink composition (C1), the colored ink composition comprising (Component A1) a radically polymerizable compound, (Component B1) a polymerization initiator, and (Component D) a colorant, and the clear ink composition (C1) comprising (Component A2) a radically polymerizable compound, (Component B2) a polymerization initiator, and (Component S) an organic solvent.

  公开了一种光致固化型油墨套装，包括一种有色油墨组合和一种清晰油墨组合（C1），其中有色油墨组合包括（成分A1）一种自由基聚合物化合物，（成分B1）一种聚合引发剂和（成分D）一种着色剂，而清晰油墨组合（C1）包括（成分A2）一种自由基聚合物化合物，（成分B2）一种聚合引发剂和（成分S）一种有机溶剂。