4-庚基苯甲腈 | 60484-67-5

• 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-庚基苯甲腈
• 中文别名: 4-正庚基苯甲腈
• 英文名称: 4-heptyl benzonitrile
• 英文别名: 4-Heptylbenzonitrile
• CAS: 60484-67-5
• 化学式: C₁₄H₁₉N
• mdl: MFCD00143348
• 分子量: 201.312
• InChiKey: XTIKBCXMOYZUMG-UHFFFAOYSA-N

物化性质

• 密度：
  0.92
• 稳定性/保质期：
  避免接触氧化物

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  15
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  23.8
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 海关编码：
  2926909090
• 储存条件：
  在密封的贮藏器中，应置于阴凉、干燥处通风保存。

SDS

4-Heptylbenzonitrile Revision number: 5
SAFETY DATA SHEET

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Section 1. IDENTIFICATION
Product name: 4-Heptylbenzonitrile

Revision number: 5

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Section 2. HAZARDS IDENTIFICATION
GHS classification
PHYSICAL HAZARDS Not classified
HEALTH HAZARDS
Acute toxicity (Oral) Category 4
Category 4
Acute toxicity (Dermal)
Acute toxicity (Inhalation) Category 4
Not classified
ENVIRONMENTAL HAZARDS
GHS label elements, including precautionary statements
Pictograms or hazard symbols
Signal word Warning
Hazard statements Harmful if swallowed, in contact with skin or if inhaled
Precautionary statements:
Avoid breathing dust/fume/gas/mist/vapours/spray.
[Prevention]
Use only outdoors or in a well-ventilated area.
Do not eat, drink or smoke when using this product.
Wash hands thoroughly after handling.
Wear protective gloves and eye/face protection.
[Response] IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for
breathing. Call a POISON CENTER or doctor/physician if you feel unwell.
IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell.
Rinse mouth.
IF ON SKIN: Gently wash with plenty of soap and water.
Wash contaminated clothing before reuse.
Call a POISON CENTER or doctor/physician if you feel unwell.
[Disposal] Dispose of contents/container through a waste management company authorized by
the local government.

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance/mixture: Substance
Components: 4-Heptylbenzonitrile
Percent: >98.0%(GC)
60484-67-5
CAS Number:
Synonyms: 1-(4-Cyanophenyl)heptane
4-Heptylbenzonitrile

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Chemical Formula: C14H19N

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Section 4. FIRST AID MEASURES
Inhalation: Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Call a POISON CENTER or doctor/physician if you feel unwell.
Skin contact: Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
soap and water. If skin irritation or rash occurs: Get medical advice/attention.
Eye contact: Rinse cautiously with water for several minutes. Remove contact lenses, if present
and easy to do. Continue rinsing. If eye irritation persists: Get medical
advice/attention.
Call a POISON CENTER or doctor/physician if you feel unwell. Rinse mouth.
Ingestion:
Protection of first-aiders: A rescuer should wear personal protective equipment, such as rubber gloves and air-
tight goggles.

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Section 5. FIRE-FIGHTING MEASURES
Dry chemical, foam, carbon dioxide.
Suitable extinguishing
media:
Unsuitable extinguishing Water (It may scatter and spread fire.)
media:
Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
from the chemical: generate poisonous fume.
Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
method according to the surrounding situation is used. Uninvolved persons should
evacuate to a safe place. In case of fire in the surroundings: Remove movable
containers if safe to do so.
Special protective When extinguishing fire, be sure to wear personal protective equipment.
equipment for firefighters:

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, Use personal protective equipment. Keep people away from and upwind of spill/leak.
protective equipment and Ensure adequate ventilation. Entry to non-involved personnel should be controlled
emergency procedures: around the leakage area by roping off, etc.
Environmental precautions: Prevent product from entering drains.
Methods and materials for Absorb spilled material in a suitable absorbent (e.g. rag, dry sand, earth, saw-dust).
containment and cleaning In case of large amount of spillage, contain a spill by bunding. Adhered or collected
up: material should be promptly disposed of, in accordance with appropriate laws and
regulations.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Handling is performed in a well ventilated place. Wear suitable protective equipment.
Technical measures:
Prevent generation of vapour or mist. Wash hands and face thoroughly after
handling.
Use a ventilation, local exhaust if vapour or aerosol will be generated.
Advice on safe handling: Avoid contact with skin, eyes and clothing.
Conditions for safe storage, including any
incompatibilities
Storage conditions: Keep container tightly closed. Store in a cool and dark place.
Store locked up.
Store away from incompatible materials such as oxidizing agents.
Packaging material: Comply with laws.

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Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Install a closed system or local exhaust as possible so that workers should not be
Engineering controls:
exposed directly. Also install safety shower and eye bath.
Personal protective equipment
4-Heptylbenzonitrile

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Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Respiratory protection: Half or full facepiece respirator, self-contained breathing apparatus(SCBA), supplied
air respirator, etc. Use respirators approved under appropriate government standards
and follow local and national regulations.
Hand protection: Impervious gloves.
Eye protection: Safety goggles. A face-shield, if the situation requires.
Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires.

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Liquid
Physical state (20°C):
Form: Clear
Colour: Colorless - Very pale yellow
Odour: No data available
pH: No data available
Melting point/freezing point:No data available
Boiling point/range: No data available
Flash point: No data available
Flammability or explosive
limits:
Lower: No data available
Upper: No data available
Relative density: 0.92
Solubility(ies):
[Water] No data available
[Other solvents] No data available

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Section 10. STABILITY AND REACTIVITY
Chemical stability: Stable under proper conditions.
Possibility of hazardous No special reactivity has been reported.
reactions:
Incompatible materials: Oxidizing agents
Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx)
products:

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Section 11. TOXICOLOGICAL INFORMATION
Acute Toxicity: No data available
Skin corrosion/irritation: No data available
Serious eye No data available
damage/irritation:
Germ cell mutagenicity: No data available
Carcinogenicity:
IARC = No data available
NTP = No data available
Reproductive toxicity: No data available

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Section 12. ECOLOGICAL INFORMATION
Ecotoxicity:
No data available
Fish:
Crustacea: No data available
No data available
Algae:
Persistence / degradability: No data available
No data available
Bioaccumulative
potential(BCF):
Mobility in soil
Log Pow: No data available
No data available
Soil adsorption (Koc):
4-Heptylbenzonitrile

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Section 12. ECOLOGICAL INFORMATION
Henry's Law No data available
constant(PaM3/mol):

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Section 13. DISPOSAL CONSIDERATIONS
Recycle to process, if possible. Consult your local regional authorities. You may be able to burn in a chemical
incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when
disposing of the substance.

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Section 14. TRANSPORT INFORMATION
Hazards Class: Does not correspond to the classification standard of the United Nations
Not listed
UN-No:

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Section 15. REGULATORY INFORMATION
Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
loading and unloading were prescribed.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-庚基苯甲腈 在 盐酸羟胺 、 碳酸氢钠 作用下， 以 甲醇 为溶剂， 反应 17.0h， 生成 4-(n-hexyl)-N’-hydroxybenzimidamide
  参考文献：
  名称：

  [EN] INHIBITORS OF SPHINGOSINE KINASE 1
  [FR] INHIBITEURS DE LA SPHINGOSINE KINASE 1

  摘要：

  公开号：

  WO2010033701A3
• 作为产物：
  描述：

  4-(Hept-1-EN-1-YL)benzonitrile 在 0.5% Pd/C 、 氢气 作用下， 以 甲醇 为溶剂， 25.0 ℃ 、300.01 kPa 条件下， 以99.3%的产率得到4-庚基苯甲腈
  参考文献：
  名称：

  一种4-庚基苯甲腈的制备方法

  摘要：

  本发明属于有机化学合成领域，具体涉及一种4‑庚基苯甲腈的制备方法。以对氰基氯苄为原料，与三苯基膦缩合得到可分离的中间体1；中间体1在碱性条件下与正己醛反应得到中间体2；中间体2在催化剂作用下，在20℃～100℃，通入氢气，氢气使用压力为0.1～10MPa，加氢反应得到4‑庚基苯甲腈。相较于传统合成路线，本发明制备方法不需要进行无水无氧条件控制，对设备要求不高，操作简单，转化率高，利于放大，适合工业化生产。

  公开号：

  CN115677533A

文献信息

• MARINE SESSILE ORGANISM-REPELLING COMPOSITION
  申请人：BASSERU CHEMICAL CO., LTD.

  公开号：US20180072657A1

  公开（公告）日：2018-03-15

  A compound represented by the formula below: wherein R is selected from the group consisting of benzyl, C 3-11 alkyl, C 3-11 alkenyl, C 2-9 branched alkenyl, C 3-9 branched alkyl, and —CH 2 OAc.

  一个由以下公式表示的化合物：其中R从苯甲基、C3-11烷基、C3-11烯基、C2-9支链烯基、C3-9支链烷基和—CH2OAc组成的群体中选择。
• Triazole derivatives as well as insecticide and acaricide
  申请人：Kumiai Chemical Industry Co., Ltd.

  公开号：US05318959A1

  公开（公告）日：1994-06-07

  A novel triazole derivative for use in an insecticide or an acaricide has a general formula [I]: ##STR1## (wherein R.sup.1 is an alkyl group, X is a hydrogen atom, a halogen atom, an alkyl group or the like, n is an integer of 1-5, Y is an alkenyl group, an alkynyl group, an alkoxyalkyl group or the like) and controls various injurious insects and mites, particularly mites and aphids without damaging crops.

  一种用于杀虫剂或杀螨剂的新型三唑衍生物具有通用结构式[I]: ##STR1## (其中R.sup.1是烷基，X是氢原子、卤素原子、烷基或类似物，n是1-5的整数，Y是烯基、炔基、烷氧基烷基或类似物)，能够控制各种有害昆虫和螨类，特别是螨类和蚜虫，而不会对作物造成损害。
• OSU-6: A Highly Efficient, Metal-Free, Heterogeneous Catalyst for the Click Synthesis of 5-Benzyl and 5-Aryl-1H-tetrazoles
  作者：Baskar Nammalwar、Nagendra Muddala、Rajasekar Pitchimani、Richard Bunce

  DOI：10.3390/molecules201219881

  日期：——

  mesoporous silica with mild Brönsted acid properties, has been used as an efficient, metal-free, heterogeneous catalyst for the click synthesis of 5-benzyl and 5-aryl-1H-tetrazoles from nitriles in DMF at 90 °C. This catalyst offers advantages including ease of operation, milder conditions, high yields, and reusability. Studies are presented that demonstrate the robust nature of the catalyst under the

  OSU-6是一种具有温和布朗斯台德酸性质的MCM-41型六角形介孔二氧化硅，已被用作一种高效，无金属的非均相催化剂，用于从腈中点击合成5-苄基和5-芳基-1H-四唑。 DMF在90°C下。这种催化剂的优点包括易于操作，条件温和，产率高和可重复使用性。提出的研究表明了催化剂在优化的反应条件下的稳健性。OSU-6促进了叠氮化物在腈中的1,3-偶极加成反应，而纳米孔结构没有明显降解或堵塞。催化剂可以重复使用多达五次，而收率没有明显降低，并且不需要在反应之间用酸进行处理。
• Phenyl-pyrimidines
  申请人：Hoffmann-La Roche Inc.

  公开号：US03997536A1

  公开（公告）日：1976-12-14

  Phenyl-pyrimidines of the formula ##STR1## wherein R.sub.1 and R.sub.2 are as hereinafter set forth, are described. The end products are useful as liquid crystals.

  公式为##STR1##的苯基嘧啶，其中R.sub.1和R.sub.2如下所述。最终产物可用作液晶。
• INHIBITORS OF SPHINGOSINE KINASE 1
  申请人：Xiang Yibin

  公开号：US20110275673A1

  公开（公告）日：2011-11-10

  The invention relates to compounds of Formula (I). Compounds of the present invention are inhibitors of sphingosine kinase 3, and are useful in the treatment of various disorders and conditions, such as inflammatory disorders.

  本发明涉及公式（I）的化合物。本发明的化合物是鞘氨醇激酶3的抑制剂，并且在治疗各种疾病和病况，例如炎症性疾病方面非常有用。

表征谱图