1-苯基环丙基甲腈 | 935-44-4

• 物质功能分类: 化学试剂 - 有机试剂 - 氰化物/腈
• 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: 1-苯基环丙基甲腈
• 中文别名: 1-苯基-1-环丙基甲腈；1-苯基-1-环丙烷腈；1-苯基-1-环丙烷甲腈
• 英文名称: 1-cyano-1-phenylcyclopropane
• 英文别名: 1-phenylcyclopropane-1-carbonitrile；1-Phenylcyclopropanecarbonitrile
• CAS: 935-44-4
• 化学式: C₁₀H₉N
• 分子量: 143.188
• InChiKey: ZHFURHRJUWYDKG-UHFFFAOYSA-N

物化性质

• 沸点：
  133-137 °C30 mm Hg(lit.)
• 密度：
  1 g/mL at 25 °C(lit.)
• 闪点：
  >230 °F
• 稳定性/保质期：
  常温常压下稳定，避免与氧化物、强还原剂、强酸和强碱接触。

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 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
• 危险类别码：
  R20/21/22
• WGK Germany：
  3
• 海关编码：
  2926909090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  2-8℃

SDS

Name:	1-Phenyl-1-cyclopropanecarbonitrile 97% Material Safety Data Sheet
Synonym:	1-Phenylcyclopropanecarbonitril
CAS:	935-44-4

Section 1 - Chemical Product MSDS Name:1-Phenyl-1-cyclopropanecarbonitrile 97% Material Safety Data Sheet
Synonym:1-Phenylcyclopropanecarbonitril

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
935-44-4	1-Phenyl-1-cyclopropanecarbonitrile	97	213-304-5

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.The toxicological properties of this material have not been fully investigated.Harmful.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin. The toxicological properties of this material have not been fully investigated.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. 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:
Effects may be delayed.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately 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.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Extinguishing Media:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam.

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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. Absorb spill using an absorbent, non-combustible material such as earth, sand, or vermiculite. Do not use combustible materials such as sawdust. Provide ventilation.

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

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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 general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits.
Exposure Limits CAS# 935-44-4: 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 and clothing to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Wear a NIOSH/MSHA or European Standard EN 149 approved full-facepiece airline respirator in the positive pressure mode with emergency escape provisions.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Clear liquid
Color: very slightly yellow
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 133.0 - 137.0 deg C @ 30.00mm
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: > 110 deg C (> 230.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Not available.
Specific Gravity/Density: 1.0000g/cm3
Molecular Formula: C10H9N
Molecular Weight: 143.19

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong reducing agents, strong acids, strong bases.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 935-44-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Phenyl-1-cyclopropanecarbonitrile - 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: TOXIC LIQUID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
IMO
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
RID/ADR
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
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 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 935-44-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 935-44-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 935-44-4 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：

  1-苯基环丙基甲腈 在 盐酸 、 sodium hydroxide 、 双氧水 、 溴 、 magnesium 、 mercury(II) oxide 作用下， 以 四氢呋喃 、 三溴甲烷 、 水 为溶剂， 反应 2.25h， 生成 环丙基苯
  参考文献：
  名称：

  Sychkova, L. D.; Shabarov, Yu. S., Journal of Organic Chemistry USSR (English Translation), 1980, vol. 16, # 10, p. 1775 - 1779

  摘要：

  DOI：
• 作为产物：
  描述：

  苯基氰基乙酸乙酯 在 sodium hydroxide 、 potassium tert-butylate 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 36.0h， 生成 1-苯基环丙基甲腈
  参考文献：
  名称：

  N-Methyl-N-[trans-2-(1-pyrrolidinyl)cyclohexyl]-1-phenylcyclopropanecarboxylic amides — analogs of U50488 with much reduced opiate affinity and loss of κ-selectivity

  摘要：

  (±)-N-甲基-N-[反式-2-(1-吡咯烷基)环己基]-1-苯基环丙烷甲酰胺（1）及其二氯类似物（2）已被合成。化合物1和2与κ-选择性阿片类药物U-50488相关，因为U-50488中的苄基亚甲基部分已被一个环丙烷环取代。与U-50488相比，这两种化合物的κ-受体亲和力降低了约600倍，而μ-受体亲和力的降低不到2倍。与U-50488不同，1和2还显示出可观的σ-结合能力。为了解释这一异常现象，认为N-甲基基团与环丙烷环之间的空间相互作用以及环丙烷环与邻近苯基集团的共轭趋势是重要因素，两者均影响了1和2的酰胺侧链的可及构象。

  DOI：

  10.1016/0223-5234(91)90021-e

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。
• CYTOTOXIC PEPTIDES AND ANTIBODY DRUG CONJUGATES THEREOF
  申请人：PFIZER INC.

  公开号：US20130129753A1

  公开（公告）日：2013-05-23

  The present invention is directed to cytotoxic pentapeptides, to antibody drug conjugates thereof, and to methods for using the same to treat cancer.

  本发明涉及细胞毒性五肽，其抗体药物偶联物，以及使用它们治疗癌症的方法。
• COMPOSITIONS FOR TREATMENT OF CYSTIC FIBROSIS AND OTHER CHRONIC DISEASES
  申请人：Van Goor Fredrick F.

  公开号：US20110098311A1

  公开（公告）日：2011-04-28

  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.

  本发明涉及包含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。
• THERAPEUTIC COMPOUNDS AND COMPOSITIONS
  申请人：Salituro Francesco G.

  公开号：US20120172349A1

  公开（公告）日：2012-07-05

  Compounds and compositions comprising compounds that modulate pyruvate kinase M2 (PKM2) are described herein. Also described herein are methods of using the compounds that modulate PKM2 in the treatment of cancer.

  本文描述了包含调节丙酮酸激酶M2（PKM2）的化合物和组合物。本文还描述了利用调节PKM2的化合物治疗癌症的方法。
• Pyruvate kinase activators for use in therapy
  申请人：Su Shin-San Michael

  公开号：US09404081B2

  公开（公告）日：2016-08-02

  Described herein are methods for using compounds that activate pyruvate kinase.

  这里描述了使用激活丙酮酸激酶的化合物的方法。

表征谱图