952-97-6 (4-硝基苯基苯硫,4-Nitrophenyl phenyl sulfide)

CAS号:
952-97-6
中文名称:
4-硝基苯基苯硫
英文名称:
4-Nitrophenyl phenyl sulfide
分子式:
C12H9NO2S
分子量:
231.270361661911

4-硝基苯基苯硫(952-97-6)名称与标识符

名称

中文别名:
4-硝基苯基苯硫;4-硝基苯基苯基硫化物;4-硝基苯基苯硫(易制爆);4-硝基二苯硫醚;4-硝基苯基苯硫醚;
英文别名:
4-Nitrophenyl phenyl sulfide;4-Nitrodiphenyl Sulfide;1-nitro-4-phenylsulfanylbenzene;4-Nitrophenyl Phenyl;4-Nitrophenol phenyl sulphide;1-Nitro-4-(phenylthio)benzene (ACI);Sulfide, p-nitrophenyl phenyl (6CI, 7CI, 8CI);(4-Nitrophenyl)(phenyl)sulfane;(4-Nitrophenyl)phenylsulphide;1-Nitro-4-phenylsulfanyl-benzene;4-(Phenylthio)nitrobenzene;4-Nitro-1-(phenylthio)benzene;NSC 87341;p-Nitrodiphenyl sulfide;p-Nitrophenyl phenyl sulfide;Phenyl 4-nitrophenyl sulfide;Phenyl p-nitrophenyl sulfide;AS-38165;1-Nitro-4-(phenylsulfanyl)benzene;MFCD00024700;4-06-00-01694 (Beilstein Handbook Reference);NS00040443;EINECS 213-462-5;CCRIS 3887;Benzene, 1-nitro-4-(phenylthio)-;952-97-6;A6UNS7FMA7;SCHEMBL268150;4-Nitrophenyl phenyl sulphide;SULFIDE, p-NITROPHENYL PHENYL;NSC87341;NCIOpen2_005248;Phenyl-p-nitrophenyl sulfide;AKOS005216932;Phenyl p-nitrophenylsulfide;Benzene,1-nitro-4-(phenylthio)-;DTXSID50241784;4-(Nitrophenyl) phenyl sulfide;4-NO2TE;DB-057573;CS-0204892;1-Nitro-4-(phenylthio)benzene;NSC-87341;DTXCID80164275;UNII-A6UNS7FMA7;4-Nitrodiphenyl thioether;BRN 1912782;4-Nitrophenyl phenyl sulfide, 97%;STK697629;

标识符

MDL:
MFCD00024700
InChIKey:
RJCBYBQJVXVVKB-UHFFFAOYSA-N
Inchi:
1S/C12H9NO2S/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H
SMILES:
[O-][N+](C1C=CC(SC2C=CC=CC=2)=CC=1)=O

4-硝基苯基苯硫(952-97-6)物化性质

实验特性

  • LogP : 4.26920
  • PSA : 71.12000
  • 折射率 : 1.5500 (estimate)
  • 沸点 : 396.8°Cat760mmHg
  • 熔点 : 52-55 ºC
  • 闪点 : 193.8°C
  • 颜色与性状 : 未确定
  • 溶解性 : 未确定
  • 密度 : 1.2840 (rough estimate)

计算特性

  • 精确分子量 : 231.03500
  • 氢键供体数量 : 0
  • 氢键受体数量 : 0
  • 可旋转化学键数量 : 3
  • 同位素质量 : 231.035
  • 重原子数量 : 16
  • 复杂度 : 228
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 无
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 71.1A^2

4-硝基苯基苯硫(952-97-6)国际标准相关数据

EINECS:
213-462-5

4-硝基苯基苯硫(952-97-6)海关数据

海关编码:
2930909090
海关数据:

中国海关编码:

2930909090

概述:

2930909090. 其他有机硫化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0%

申报要素:

品名, 成分含量, 用途

Summary:

2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

4-硝基苯基苯硫(952-97-6)合成路线

合成路线:1 步
反应条件:
参考文献:
Reactions of organometallic compounds catalyzed by transition metal complexes. XV. Preparation of esters of thiocarboxylic acids by catalytic carbonylation of aryl iodides and triethyltin sulfides
Gulevich, Yu. V.; Bumagin, N. A.; Beletskaya, I. P., Zhurnal Organicheskoi Khimii, 1988, 24(10), 2126-32
合成路线:1 步
反应条件:
参考文献:
Syntheses of aryl thioethers via aromatic substitution of aryl halides at 0 to 25°C
Tsuzaki, Marina; Ando, Shin; Ishizuka, Tadao, Chemical & Pharmaceutical Bulletin, 2023, 71(7), 620-623
合成路线:1 步
反应条件:
参考文献:
Copper(0) nanoparticles immobilized on SBA-15: a versatile recyclable heterogeneous catalyst for solvent and ligand free C-S coupling reaction from diverse substrates
Samanta, Partha Kumar; Biswas, Rima; Bhaduri, Samanka Narayan; Ray, Shounak; Biswas, Papu, Microporous and Mesoporous Materials, 2021, 323,
合成路线:1 步
反应条件:
参考文献:
Cerium catalyst promoted C-S cross-coupling: synthesis of thioethers, dapsone and RN-18 precursors
Tavares, Jose M. da C. Junior; da Silva, Caren D. G.; dos Santos, Beatriz F.; Souza, Nicole S.; de Oliveira, Aline R.; et al, Organic & Biomolecular Chemistry, 2019, 17(47), 10103-10108
合成路线:1 步
反应条件:
参考文献:
New arylselanylpyrazole-copper catalysts: Highly efficient catalytic system for C-Se and C-S coupling reactions
Coelho, Felipe Lange; Dresch, Lucielle Codeim; Stieler, Rafael ; Campo, Leandra Franciscato; Schneider, Paulo Henrique, Catalysis Communications, 2019, 121, 19-26
合成路线:1 步
反应条件:
参考文献:
Carbon-sulphur cross coupling reactions catalyzed by nickel-based coordination polymers based on metalloligands
Kumar, Gulshan; Hussain, Firasat; Gupta, Rajeev, Dalton Transactions, 2017, 46(43), 15023-15031
合成路线:1 步
反应条件:
参考文献:
Silica Functionalized Magnetic Nickel Ferrite Nanoparticles as an Efficient Recyclable Catalyst for S-Arylation in Aqueous Medium
Iqubal, Asif Md.; Islam, Sk. Safikul; Ghosh, Kajari; Molla, Rostam Ali; Kamaluddin; et al, Journal of Inorganic and Organometallic Polymers and Materials, 2017, 27(6), 1730-1739
合成路线:1 步
反应条件:
参考文献:
Copper Nanoparticles Stabilized in a Porous Chitosan Aerogel as a Heterogeneous Catalyst for C-S Cross-coupling
Frindy, Sana; El Kadib, Abdelkrim; Lahcini, Mohamed; Primo, Ana; Garcia, Hermenegildo, ChemCatChem, 2015, 7(20), 3307-3315
合成路线:1 步
反应条件:
参考文献:
High activity and stability in the cross-coupling of aryl halides with disulfides over Cu-doped hierarchically porous zeolite ZSM-5
Fu, Wenqian; Liu, Taotao; Fang, Zhongxue; Ma, Yuli; Zheng, Xiang; et al, Chemical Communications (Cambridge, 2015, 51(27), 5890-5893
合成路线:1 步
反应条件:
参考文献:
Copper-Catalyzed Cross-Coupling Reaction of Thiols with Aryl Iodides under Ligand-Free Conditions
Huang, Yu-Ting; Tsai, Wan-Ting; Badsara, Satpal Singh; Chan, Chien-Ching; Lee, Chin-Fa, Journal of the Chinese Chemical Society (Weinheim, 2014, 61(9), 967-974
合成路线:1 步
反应条件:
参考文献:
Nickel-Schiff base complex catalyzed C-S cross-coupling of thiols with organic chlorides
Gogoi, Prasanta; Hazarika, Sukanya; Sarma, Manas J.; Sarma, Kuladip; Barman, Pranjit, Tetrahedron, 2014, 70(41), 7484-7489
合成路线:1 步
反应条件:
参考文献:
TBAF-catalyzed facile synthesis of unsymmetrical diaryl thioethers via mild SNAr reactions
Yu, Baohua; Zang, Xufeng; Yu, Xiaochun; Xu, Qing, Journal of Chemical Research, 2010, 34(6), 351-353
合成路线:1 步
反应条件:
参考文献:
Oxime ester useful for photopolymerization initiator with good sensitivity
, World Intellectual Property Organization, , ,
合成路线:1 步
反应条件:
参考文献:
Oxime ester compound useful for photopolymerization initiator with good sensitivity
, World Intellectual Property Organization, , ,
合成路线:1 步
反应条件:
参考文献:
Oxime ester compounds, photopolymerization initiators containing them, and photosensitive compositions and alkali-developable photosensitive resin compositions containing the initiators
, Japan, , ,
合成路线:1 步
反应条件:
参考文献:
Aromatic nucleophilic polysubstitution by sequential SRN1 reactions
Beugelmans, Rene; Chbani, Mohamed, Bulletin de la Societe Chimique de France, 1995, 132(3), 290-305
合成路线:1 步
反应条件:
参考文献:
Deep Eutectic Solvent: An Efficient and Recyclable Catalyst for Synthesis of Thioethers.
Pant, Preeti L.; Shankarling, Ganapati S., ChemistrySelect, 2017, 2(25), 7645-7650
合成路线:1 步
反应条件:
参考文献:
Cu-ZSM5 as reusable catalyst for the one-pot, odorless and ligand-free C-S bond formation
Amiri, Kamran; Rostami, Amin; Samadi, Saadi; Rostami, Abed, Catalysis Communications, 2016, 86, 108-112
合成路线:1 步
反应条件:
参考文献:
CuFe2O4 magnetic nanoparticle catalyzed odorless synthesis of sulfides using phenylboronic acid and aryl halides in the presence of S8
Amiri, Kamran; Rostami, Amin; Rostami, Abed, New Journal of Chemistry, 2016, 40(9), 7522-7528
合成路线:1 步
反应条件:
参考文献:
Maghemite-Copper Nanocomposites: Applications for Ligand-Free Cross-Coupling (C-O, C-S, and C-N) Reactions
Sharma, Rakesh K.; Gaur, Rashmi; Yadav, Manavi; Rathi, Anuj K.; Pechousek, Jiri; et al, ChemCatChem, 2015, 7(21), 3495-3502

4-硝基苯基苯硫(952-97-6)相关文献

4-硝基苯基苯硫(952-97-6)参考资料

Reaxys RN:
PubChem CID:

4-硝基苯基苯硫(952-97-6) MSDS

基础信息

Name:p-Nitrophenyl phenyl sulfide 98% Material Safety Data Sheet
Synonym:
CAS:952-97-6
Section 1 - Chemical Product ? MSDS Name:p-Nitrophenyl phenyl sulfide 98% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS#Chemical NamecontentEINECS#
952-97-64-Nitrophenyl phenyl sulfide98213-462-5
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
? EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Dust may cause mechanical irritation. The toxicological properties of this material have not been fully investigated.
Skin:
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
Ingestion:
May cause digestive tract disturbances. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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 immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
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:
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or appropriate foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
? General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
? Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
? Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 952-97-6: 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.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
?
Physical State: Crystalline powder
Color: yellow to green
Odor: None reported.
pH: Not available.
Vapor Pressure: 2 mmHg @ 182 C
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 56.00 - 58.00 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: C12H9NO2S
Molecular Weight: 231.27

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide, nitrogen, hydrogen sulfide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 952-97-6: WQ5620000 LD50/LC50:
Not available.
Carcinogenicity:
4-Nitrophenyl phenyl sulfide - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
?

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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
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# 952-97-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 952-97-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 952-97-6 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A