4-戊基苄腈 | 10270-29-8

• 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: 4-戊基苄腈
• 中文别名: 4-戊基苯甲腈
• 英文名称: 4-pentylbenzonitrile
• CAS: 10270-29-8
• 化学式: C₁₂H₁₅N
• mdl: MFCD00218832
• 分子量: 173.258
• InChiKey: LGPQFJXPPKNHJU-UHFFFAOYSA-N

物化性质

• 沸点：
  278.9±19.0 °C(Predicted)
• 密度：
  0.95±0.1 g/cm3(Predicted)
• 稳定性/保质期：
  遵照规格使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  23.8
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S36/37
• 危险类别码：
  R20/21/22
• 海关编码：
  2926909090
• 储存条件：
  请将密封于阴凉干燥处。

SDS

Name:	4-Pentylbenzonitrile 97% Material Safety Data Sheet
Synonym:
CAS:	10270-29-8

Section 1 - Chemical Product MSDS Name:4-Pentylbenzonitrile 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
10270-29-8	4-Pentylbenzonitrile	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
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:

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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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable 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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 10270-29-8: 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: Liquid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
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: C12H15N
Molecular Weight: 173

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen cyanide, carbon monoxide, oxides of nitrogen, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 10270-29-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Pentylbenzonitrile - 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: NITRILES, LIQUID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 10270-29-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 10270-29-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 10270-29-8 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：

  4-戊基苄腈 在 selenium(IV) oxide 作用下， 以 四氯化碳 、 乙醚 、 水 为溶剂， 反应 3.0h， 生成 4-pentylbenzoylformaldehyde
  参考文献：
  名称：

  Liang, Jason C.; Cross, Julie O., Molecular Crystals and Liquid Crystals (1969-1991), 1986, vol. 133, p. 235 - 244

  摘要：

  DOI：
• 作为产物：
  描述：

  4-正戊基苯甲酸 在 氯化亚砜 、 氨 作用下， 以 甲苯 为溶剂， 反应 8.0h， 生成 4-戊基苄腈
  参考文献：
  名称：

  Liang, Jason C.; Cross, Julie O., Molecular Crystals and Liquid Crystals (1969-1991), 1986, vol. 133, p. 235 - 244

  摘要：

  DOI：

文献信息

• Nickel-Catalyzed Cyanation of Aryl Halides and Hydrocyanation of Alkynes via C–CN Bond Cleavage and Cyano Transfer
  作者：Hui Chen、Shuhao Sun、Yahu A. Liu、Xuebin Liao

  DOI：10.1021/acscatal.9b04586

  日期：2020.1.17

  methods to prepare aryl nitriles and vinyl nitriles from aryl halides and alkynes, respectively. Using inexpensive and non-toxic 4-cyanopyridine N-oxide as the cyano shuttle, the methods provide an efficient approach to prepare aryl cyanides and vinyl nitriles under mild and operationally simple reaction conditions with a broad range of functional group tolerance. In hydrocyanation of alkynes, the method

  我们报告镍催化氰化和氢氰化方法分别从芳基卤化物和炔烃制备芳基腈和乙烯基腈。使用廉价且无毒的4-氰基吡啶N-氧化物作为氰基梭，该方法提供了一种在温和且操作简单的反应条件下制备具有宽泛官能团耐受性的芳基氰化物和乙烯基腈的有效方法。在炔烃的氢氰化中，该方法表现出良好的区域选择性，可控方式主要产生E或Z烯基腈，而分别以内部二芳基炔烃和末端炔烃为底物时，则仅产生马尔可夫尼科夫乙烯基腈。
• 2,2-Diazido-1,2-diarylethanones: Synthesis and Reactivity with Primary Amines
  作者：Kristina Holzschneider、Andreas P. Häring、Stefan F. Kirsch

  DOI：10.1002/ejoc.201900292

  日期：2019.5.8

  The synthesis of 2,2‐diazido‐1,2‐diarylethanones through the direct oxidative azidation of 1,2‐diarylethanones with iodine and sodium azide is described. Reactivity studies revealed the fragmentation of the diazide into amides and nitriles upon treatment with primary amines under basic conditions.

  描述了通过碘与叠氮化钠直接氧化叠氮化1,2-二叠氮基1,2-diarylethanones的合成方法。反应性研究表明，在碱性条件下用伯胺处理后，叠氮化物会分裂为酰胺和腈。
• [EN] SUBSTITUTED AMINOALKYLAZOLES AS MALARIAL ASPARTIC PROTEASE INHIBITORS<br/>[FR] AMINOALKYLAZOLES SUBSTITUÉS UTILISÉS COMME INHIBITEURS DE LA PROTÉASE ASPARTIQUE DU PALUDISME
  申请人：LATVIAN INST ORGANIC SYNTHESIS

  公开号：WO2017069601A1

  公开（公告）日：2017-04-27

  The present invention relates to novel aminoalkylazoles acting as inhibitors of malarial protease plasmepsin II. These can be used as medicines or as constituent of medicines for the treatment of malaria infection.

  本发明涉及作为疟疾蛋白酶质体酶II抑制剂的新型氨基烷基唑类化合物。这些化合物可用作治疗疟疾感染的药物或药物成分。
• Azole-based non-peptidomimetic plasmepsin inhibitors
  作者：Linda Kinena、Gundars Leitis、Iveta Kanepe-Lapsa、Raitis Bobrovs、Kristaps Jaudzems、Vita Ozola、Edgars Suna、Aigars Jirgensons

  DOI：10.1002/ardp.201800151

  日期：2018.9

  The spread of drug‐resistant malaria parasites urges the search for new antimalarial drugs. Malarial aspartic proteases – plasmepsins (Plms) – are differentially expressed in multiple stages of the Plasmodium parasite's lifecycle and are considered as attractive drug targets. We report the development of novel azole‐based non‐peptidomimetic plasmepsin inhibitors that have been designed by bioisosteric

  抗药性疟原虫的传播促使人们寻找新的抗疟药。疟疾天冬氨酸蛋白酶——血浆蛋白酶 (Plms)——在疟原虫生命周期的多个阶段有差异表达，被认为是有吸引力的药物靶点。我们报告了新型唑类非肽模拟血浆蛋白酶抑制剂的开发，该抑制剂是通过对 Actelion 氨基哌嗪抑制剂中的酰胺部分进行生物等排取代而设计的。最好的基于三唑的抑制剂对 Plm II 表现出亚微摩尔的效力，这与母体 Actelion 化合物相当。新抑制剂可作为开发无耐药性抗疟药的起点，靶向非消化性 Plm IX 或 X，这对疟原虫生命周期至关重要。
• Potentiation of the fosmidomycin analogue FR 900098 with substituted 2-oxazolines against Francisella novicida
  作者：Matthew D. Stephens、Nisakorn Yodsanit、Christian Melander

  DOI：10.1039/c6md00365f

  日期：——

  A library of 33 compounds was screened for potentiation of the antibiotic FR 900098 against the Francisella tularensis surrogate Francisella novicida.

  对33种化合物进行了筛选，以增强抗生素FR 900098对弗朗西斯菌属代表性菌株新弗朗西斯菌属的作用。