4-氯茴香硫醚 | 123-09-1

• 物质功能分类: 化学试剂 - 有机试剂 - 硫醇/硫酚
• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 中文名称: 4-氯茴香硫醚
• 中文别名: 4-氯苯基甲基硫醚；4-氯硫代苯甲醚；对氯茴香硫醚；4-氯苯甲硫醚
• 英文名称: 1-chloro-4-methylthiobenzene
• 英文别名: 4-chlorophenyl methyl sulfide；4-chlorothioanisole；(4-chlorophenyl)(methyl)sulfane；1-chloro-4-methylsulfanylbenzene
• CAS: 123-09-1
• 化学式: C₇H₇ClS
• mdl: MFCD00013643
• 分子量: 158.652
• InChiKey: KIQQUVJOLVCZKG-UHFFFAOYSA-N

物化性质

• 熔点：
  18-19 °C
• 沸点：
  168-169 °C(lit.)
• 密度：
  1.22 g/mL at 25 °C(lit.)
• 闪点：
  229 °F
• 稳定性/保质期：
  一、性质：这是一种无色的液态物质。

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  25.3
• 氢给体数：
  0
• 氢受体数：
  1

ADMET

毒理性

• 副作用

神经毒素 - 其他中枢神经系统神经毒素

Neurotoxin - Other CNS neurotoxin

来源:Haz-Map, Information on Hazardous Chemicals and Occupational Diseases

安全信息

• TSCA：
  Yes
• 危险等级：
  6.1(b)
• 危险品标志：
  Xn
• 安全说明：
  S23,S26,S36/37/39
• 危险类别码：
  R22
• WGK Germany：
  3
• 海关编码：
  2930909090
• 危险品运输编号：
  2810
• RTECS号：
  WQ3840000
• 包装等级：
  III
• 危险类别：
  6.1(b)
• 储存条件：
  室温

SDS

Name:	4-Chlorophenyl methyl sulfide 98% Material Safety Data Sheet
Synonym:	4-Chlorothioanisol
CAS:	123-09-1

Section 1 - Chemical Product MSDS Name:4-Chlorophenyl methyl sulfide 98% Material Safety Data Sheet
Synonym:4-Chlorothioanisol

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
123-09-1	4-Chlorophenyl methyl sulfide		204-600-5

Hazard Symbols: XN
Risk Phrases: 22

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
May cause respiratory tract irritation.
Chronic:
Not available.

---

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:

---

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 extinguishing media most appropriate for the surrounding fire.

---

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.

---

Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

---

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 123-09-1: 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.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: Clear colourless liquid
Odor: stench
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 168 - 169 deg C @ 760mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 229 deg F ( 109.44 deg C)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.2145g/cm3 @ 20C
Molecular Formula: C7H7ClS
Molecular Weight: 158.562

---

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

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 123-09-1: WQ3840000 LD50/LC50:
CAS# 123-09-1: Draize test, rabbit, eye: 100 mg Mild; Oral, mouse: LD50 = 672 mg/kg; Oral, rat: LD50 = 400 mg/kg.
Carcinogenicity:
4-Chlorophenyl methyl sulfide - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

---

Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

---

Section 14 - TRANSPORT INFORMATION

IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 22 Harmful if swallowed.
Safety Phrases:
WGK (Water Danger/Protection)
CAS# 123-09-1: No information available.
Canada
CAS# 123-09-1 is listed on Canada's NDSL List.
CAS# 123-09-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 123-09-1 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

化学性质：无色的液态物质。

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  对氯苯氯甲基硫醚	chloromethyl 4-chlorophenyl sulfide	7205-90-5	C7H6Cl2S	193.097
  1-氯-4-(1-甲基乙硫基)苯	1-chloro-4-(isopropylthio)benzene	7205-62-1	C9H11ClS	186.705
  4-氯苯硫酚	p-Chlorothiophenol	106-54-7	C6H5ClS	144.625
  对-氯苯基甲基亚砜	methyl 4-chlorophenyl sulfoxide	934-73-6	C7H7ClOS	174.651
  ——	S-acetyl-4-chlorothiophenol	21021-60-3	C8H7ClOS	186.662
  (4-氯苯基硫酚)乙酸	(4-chlorophenylthio)acetic acid	3405-88-7	C8H7ClO2S	202.661
  ——	di-(4-chlorophenyl) trithiocarbonate	24455-29-6	C13H8Cl2S3	331.311

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  对氯苯氯甲基硫醚	chloromethyl 4-chlorophenyl sulfide	7205-90-5	C7H6Cl2S	193.097
  1-氯-4-硫氰酸基苯	4-chlorophenyl thiocyanate	3226-37-7	C7H4ClNS	169.634
  4-氯苯基氟甲基硫醚	4-chlorophenyl fluoromethyl sulfide	65325-65-7	C7H6ClFS	176.642
  (4-氯苯基硫)乙腈	4-chlorophenylthioacetonitrile	18527-19-0	C8H6ClNS	183.661
  4-氯苯硫酚	p-Chlorothiophenol	106-54-7	C6H5ClS	144.625
  ——	4-chlorophenyl trichloromethyl sulfide	706-29-6	C7H4Cl4S	261.987
  对氯三氟甲基苯硫醚	4-chlorophenyl trifluoromethyl sulfide	407-16-9	C7H4ClF3S	212.623
  对-氯苯基甲基亚砜	methyl 4-chlorophenyl sulfoxide	934-73-6	C7H7ClOS	174.651
  ——	(S)-4-chlorophenyl methyl sulfoxide	934-73-6	C7H7ClOS	174.651
  ——	(R)-1-chloro-4-(methylsulfinyl)benzene	28227-63-6	C7H7ClOS	174.651

反应信息

• 作为反应物：
  描述：

  4-氯茴香硫醚 在 氧气 作用下， 以 乙腈 为溶剂， 反应 5.0h， 生成 对氯苯乙酮
  参考文献：
  名称：

  连接工程介导的载流子转移和氮化碳表面反应以提高光催化活性

  摘要：

  合理调整具有多种功能的光催化剂的原子结构以提高载流子转移效率和氮化碳（C 3 N 4）的表面活化是有前途的，也是一个挑战。在这里，我们首次报道了通过将甲醛与蜜勒胺共聚，在功能性氮化碳 (COCN) 中构建两亲碳和 C-O-C 链连接的末端蜜勒胺单元的简便策略。通过将碳和 C-O-C 链的两亲载流子桥整合到框架中，光生载流子迁移率和活性物质（超氧自由基、单线态氧）以及表面相互作用得到显着改善。因此，C 3 N 4的最佳剪裁在制氢 (34.9 μmol h -1 ) 和使用空气将硫化物选择性氧化为亚砜方面获得优异的光催化活性（光照 3 小时后转化率和选择性接近 100%），比原始 C 3 N高约 7 倍4 . 这项研究为有机基光催化剂上载流子转移和表面反应的原子定制提供了深入的见解和策略。

  DOI：

  10.1039/d1ta03813c
• 作为产物：
  描述：

  p-chlorobenzenediazonium tetrafluoroborate 以 二氯甲烷 、 乙腈 为溶剂， 反应 12.0h， 生成 4-氯茴香硫醚
  参考文献：
  名称：

  在无金属和无光催化剂的条件下，可见光促进了C B和C S键的形成

  摘要：

  作为《五十周年综合报告》的一部分发行-金色周年纪念日 抽象的 已开发出绿色，高效，光诱导的芳基硼酸酯和芳基硫化物的合成方法。台式稳定的芳基偶氮砜被用作自由基前体，用于在可见光下形成无光催化剂和无添加剂的碳杂原子键。该协议适用于多种基材，可提供高产量的产品。 已开发出绿色，高效，光诱导的芳基硼酸酯和芳基硫化物的合成方法。台式稳定的芳基偶氮砜被用作自由基前体，用于在可见光下形成无光催化剂和无添加剂的碳杂原子键。该协议适用于多种基材，可提供高产量的产品。

  DOI：

  10.1055/s-0037-1611648
• 作为试剂：
  描述：

  对氯苯甲腈 在 2,2'-联吡啶 、 (2,2'-bipyridine)nickel(II) dibromide 、 4-氯茴香硫醚 、 potassium iodide 作用下， 以 various solvent(s) 为溶剂， 以15%的产率得到4’-(methylthio)biphenyl-4-carbonitrile
  参考文献：
  名称：

  2,2'-联吡啶镍配合物催化合成双歧化合物

  摘要：

  镍-2-2'-联吡啶配合物可用于通过电还原分别被电子受体和电子供体对位取代的两种芳基卤化物的混合物来制备不对称联芳基的催化剂。在N-甲基吡咯烷酮中通过恒定电流电解在装配有牺牲镁阳极的未分割电池中进行合成。

  DOI：

  10.1016/0022-328x(90)87206-s

文献信息

• Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：US20150231142A1

  公开（公告）日：2015-08-20

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及含有上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• [EN] SUBSTITUTED QUINAZOLINES AS FUNGICIDES<br/>[FR] QUINAZOLINES SUBSTITUÉES, UTILISÉES EN TANT QUE FONGICIDES
  申请人：SYNGENTA PARTICIPATIONS AG

  公开号：WO2010136475A1

  公开（公告）日：2010-12-02

  The present invention relates to a compound of formula (I) wherein wherein the substituents have the definitions as defined in claim 1or a salt or a N-oxide thereof, their use and methods for the control and/or prevention of microbial infection, particularly fungal infection, in plants and to processes for the preparation of these compounds.

  本发明涉及一种具有如下式（I）的化合物，其中取代基具有权利要求1中定义的定义，或其盐或N-氧化物，它们的用途以及用于控制和/或预防植物中微生物感染，特别是真菌感染的方法，以及制备这些化合物的方法。
• [EN] HETEROCYCLIC COMPOUNDS FOR THE TREATMENT OF STRESS-RELATED CONDITIONS<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES POUR LE TRAITEMENT D'ÉTATS LIÉS AU STRESS
  申请人：OTSUKA PHARMA CO LTD

  公开号：WO2010137738A1

  公开（公告）日：2010-12-02

  The present invention provides a novel heterocyclic compound. A heterocyclic compound represented by general formula (1) wherein, R1 and R2, each independently represent hydrogen; a phenyl lower alkyl group that may have a substituent(s) selected from the group consisting of a lower alkyl group and the like on a benzene ring and/or a lower alkyl group; or a cyclo C3-C8 alkyl lower alkyl group; or the like; R3 represents a lower alkynyl group or the like; R4 represents a phenyl group that may have a substituent(s) selected from the group consisting of a 1,3,4-oxadiazolyl group that may have e.g., halogen or a heterocyclic group selected from pyridyl group and the like; the heterocyclic group may have at least one substituent(s) selected from a lower alkoxy group and the like or a salt thereof.

  本发明提供了一种新颖的杂环化合物。一种由通式（1）表示的杂环化合物，其中，R1和R2分别独立表示氢；苯基较低烷基基团，可能在苯环和/或较低烷基基团上具有从较低烷基基团等组成的取代基；或环C3-C8烷基较低烷基基团；或类似物；R3表示较低炔基基团或类似物；R4表示可能具有从1,3,4-噁二唑基团（例如，卤素）或从吡啶基团等组成的取代基的苯基团；所述杂环基可能具有至少一个从较低烷氧基等选择的取代基或其盐。
• Method For Decarboxylating C-C Cross-Linking Of Carboxylic Acids With Carbon Electrophiles
  申请人：Goossen Lukas

  公开号：US20080177114A1

  公开（公告）日：2008-07-24

  The invention relates to a method for decarboxylating C—C bond formation by reacting carboxylic salts with carbon electrophiles in the presence of transition metal compounds as catalysts. The method represents a decarboxylating C—C bond formation of carboxylic acid salts with carbon electrophiles, wherein the catalyst contains two transition metals and/or transition metal compounds, from which one is present, preferably, in the oxidation step, which are different from each other by one unit, and catalyzes a radical decarboxylation which is absorbed during the second oxidation steps, which are different from each other by two units and catalyzes the two electron processes of a C—C bond formation reaction.

  该发明涉及一种方法，通过在过渡金属化合物存在的情况下，将羧酸盐与碳亲电体反应以脱羧基C—C键形成。该方法代表了一种羧酸盐与碳亲电体的脱羧基C—C键形成，其中催化剂包含两种过渡金属和/或过渡金属化合物，其中一种存在于氧化步骤中，这两种过渡金属或化合物相互之间相差一个单位，并催化在第二氧化步骤中吸收的自由基脱羧反应，这两种过渡金属或化合物相互之间相差两个单位，并催化C—C键形成反应的双电子过程。
• The Chan-Lam Reaction of Chalcogen Elements Leading to Aryl Chalcogenides
  作者：Jin-Tao Yu、Huan Guo、Yuanqiuqiang Yi、Haiyang Fei、Yan Jiang

  DOI：10.1002/adsc.201300853

  日期：2014.3.10

  is established, which provides diaryl disulfides or diaryl monoselenides in moderate to good yields with excellent selectivities, respectively. Moreover, after sequential reduction and coupling with aryl/alkyl iodides in one pot, unsymmetrical monosulfides were obtained in good yields.

  建立了用元素硫或硒进行铜催化的芳基硼酸硫属化合物，分别以中等至良好的收率提供了二芳基二硫化物或二芳基单硒化物，并具有优异的选择性。此外，在一罐中顺序还原并与芳基/烷基碘偶联后，以良好的收率获得了不对称的单硫化物。

表征谱图