10-氯-9-氰基蒽 | 1213-82-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 蒽
• 中文名称: 10-氯-9-氰基蒽
• 英文名称: 9-chloro-10-cyano-anthracene
• 英文别名: 10-Chloroanthracene-9-carbonitrile
• CAS: 1213-82-7
• 化学式: C₁₅H₈ClN
• mdl: MFCD00723083
• 分子量: 237.688
• InChiKey: HQDVTSKVEUHDSQ-UHFFFAOYSA-N

物化性质

• 沸点：
  443.7±18.0 °C(Predicted)
• 密度：
  1.32±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  17
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  23.8
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 安全说明：
  S24/25
• 海关编码：
  2926909090

SDS

Name:	10-Chloro-9-cyanoanthracene Material Safety Data Sheet
Synonym:	None Known
CAS:	1213-82-7

Section 1 - Chemical Product MSDS Name:10-Chloro-9-cyanoanthracene Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
1213-82-7	10-Chloro-9-cyanoanthracene	ca. 100	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. May be harmful if inhaled.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid.
Skin:
In case of contact, flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid if irritation develops and persists. Wash clothing before reuse.
Ingestion:
If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
If inhaled, remove to fresh air. 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. 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 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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation.
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# 1213-82-7: 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: Solid
Color: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 245 - 247 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: C15H8ClN
Molecular Weight: 237.69

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, oxides of nitrogen, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 1213-82-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
10-Chloro-9-cyanoanthracene - 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: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Not regulated as a hazardous material.

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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.
WGK (Water Danger/Protection)
CAS# 1213-82-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1213-82-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1213-82-7 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：

  10-氯-9-氰基蒽 以 乙腈 为溶剂， 反应 2.58h， 以10%的产率得到9-氰基蒽
  参考文献：
  名称：

  Hammerich, Ole; Parker, Vernon D., Acta chemica Scandinavica. Series B: Organic chemistry and biochemistry, 1983, vol. 37, # 9, p. 851 - 856

  摘要：

  DOI：
• 作为产物：
  描述：

  10-氯-9-蒽甲醛 在 甲酸 、 盐酸羟胺 、 sodium formate 作用下， 生成 10-氯-9-氰基蒽
  参考文献：
  名称：

  卤代蒽醛的合成及其向抗疟原氨基醇的转化。

  摘要：

  DOI：

  10.1021/jm00278a025

文献信息

• Sulphuryl chloride as an electrophile. Part 5. Chlorination of some anthracene derivatives; molecular orbital modelling of substituent effects
  作者：Roger Bolton、D. Brynn Hibbert、Simin Parand

  DOI：10.1039/p29860000981

  日期：——

  The rates of electrophilic attack at C-10 of some 9-substituted anthracenes (9-H, Br, CHO, CN, NO2, OMe, or Bz) by sulphuryl chloride have been measured (in PhCl 298 K). The substituent effects roughly parallel those expected from considering the simpler p-XC6H4 system (ρ–1.51; r 0.975); better agreement (ρ–1.23 ± 0.05; r 0.994) comes by using Dewar's FMMF treatment. MNDO calculations of the energy

  已经测量了一些硫磺酰氯在C-10处对C的亲电进攻速率（9-H，Br，CHO，CN，NO 2，OMe或Bz）（在PhCl 298 K中）。取代基的影响大致与考虑使用更简单的p -XC 6 H 4体系（ρ-1.51；r 0.975）有关。通过使用杜瓦氏FMMF处理可获得更好的一致性（ρ–1.23±0.05; r 0.994）。MNDO对中间σ复合物的能量和最优化几何结构的MNDO计算显示出折叠结构，其允许一定程度的sp 3C-10原子的特征，同时在蒽离子中保持扩展的π系统足够的离域。遵循Bell-Eyring-Polyani原理，每种反应物与其σ络合物之间的计算能量差与Clδ +攻击过程中实验观察到的自由能变化之间存在线性关系。
• The Reaction of Iodine Monochloride with Polycyclic Aromatic Compounds: Polar and Electron Transfer Pathways
  作者：Dean E. Turner、Robert F. O'Malley、Dennis J. Sardella、Lucio S. Barinelli、Pushkar Kaul

  DOI：10.1021/jo00103a026

  日期：1994.12

  Several polycyclic aromatic hydrocarbons were treated with iodine monochloride. Although iodination is the predominant reaction of benzenoid arenes, chlorination is the sole reaction with anthracene, phenanthrene and naphthalene compounds (except for 5), whose oxidation half-wave potentials are less than 1.58 V vs Ag/Ag+ (0.1 M). Arenes with higher potentials are unreactive. Naphthalene (9) and its derivatives with mild electron-withdrawing substituents are chlorinated; the exception (5) yields the 1-iodo product (21). The reaction is first order in substrate and second order in ICl. An electron transfer pathway involving radical cation intermediates is assumed. Ion-pair collapse of the radical cation-ICl intermediates is proposed for the chlorinations and radical-pair collapse for the iodination.
• Liebscher, Juergen; Bechstein, Ute, Zeitschrift fur Chemie, 1984, vol. 24, # 2, p. 56 - 57
  作者：Liebscher, Juergen、Bechstein, Ute

  DOI：——

  日期：——
• LIEBSCHER, G.;BECHSTEIN, U., Z. CHEM., 1984, 24, N 2, 56-57
  作者：LIEBSCHER, G.、BECHSTEIN, U.

  DOI：——

  日期：——
• ORGANIC COMPOUND, ELECTRONIC COMPONENT AND ELECTRONIC APPARATUS
  申请人：Shaanxi Lighte Optoelectronics Material Co., Ltd.

  公开号：US20220220084A1

  公开（公告）日：2022-07-14

  Provided in the present disclosure is an organic compound, which relates to the technical field of organic materials. In the compound of the present disclosure, an electron-deficient nitrogen-containing heteroaryl and cyano are linked to adamantly, so that the LUMO energy level is deepened, thereby electron mobility is further improved. Further provided in the present disclosure are an electronic component and electronic apparatus comprising the described organic compound. The organic compound can improve the electron transport performance of electronic components. When used as an electron transport layer of an organic light-emitting electroluminescent device, the compound can improve the luminous efficiency and service life of the device and reduce the working voltage.