4-[2-(3-甲氧基苯基)乙酰基]苯甲腈 | 465514-67-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 中文名称: 4-[2-(3-甲氧基苯基)乙酰基]苯甲腈
• 英文名称: 1'-(3-methoxyphenyl)-2'-(4''-cyanophenyl)ethan-2'-one
• 英文别名: 4-[2-(3-Methoxyphenyl)acetyl]benzonitrile
• CAS: 465514-67-4
• 化学式: C₁₆H₁₃NO₂
• 分子量: 251.285
• InChiKey: LJAFNBCCQCGQBV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  50.1
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S36/37
• 危险类别码：
  R20/21/22

SDS

Name:	4-[2-(3-Methoxyphenyl)acetyl]benzonitrile 95+% Material Safety Data Sheet
Synonym:
CAS:	465514-67-4

Section 1 - Chemical Product MSDS Name:4-[2-(3-Methoxyphenyl)acetyl]benzonitrile 95+% Material Safety Data Sheet
Synonym:

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
465514-67-4	4-[2-(3-Methoxyphenyl)acetyl]benzonitr	95+%	unlisted

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

---

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.

---

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:

---

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.

---

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.

---

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.

---

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 465514-67-4: 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.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Powder
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 113.9 - 114.8 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: C16H13NO2
Molecular Weight: 251.28

---

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

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 465514-67-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-[2-(3-Methoxyphenyl)acetyl]benzonitrile - Not listed by ACGIH, IARC, or NTP.

---

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
Shipping Name: NITRILES, SOLID, 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

---

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# 465514-67-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 465514-67-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 465514-67-4 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-[2-(3-甲氧基苯基)乙酰基]苯甲腈 在 iron(III) chloride 、 N-碘代丁二酰亚胺 、 caesium carbonate 、 1-丁基-3-甲基咪唑二(三氟甲基磺酰)酰亚胺 、 N,N'-二甲基乙二胺 作用下， 以 水 、 甲苯 为溶剂， 反应 40.0h， 生成 2-(4'-cyanophenyl)-5-methoxybenzo[b]furan
  参考文献：
  名称：

  使用铁和铜催化通过分子内 CO 键形成合成苯并[b]呋喃。

  摘要：

  已经开发出使用非贵金属过渡金属催化剂从1-芳基酮或1-烷基酮合成苯并[ b ]呋喃的一锅法。区域选择性铁(III)催化的芳环卤化，然后是铁或铜催化的O-芳基化，可以合成各种结构类似物，包括苯并[ b ]呋喃衍生的天然产物corsifuran C、moracin F和卡普鲁宁 B.

  DOI：

  10.1021/acs.orglett.0c00754
• 作为产物：
  描述：

  对氰基苯甲酸甲酯 、 3-甲氧基苯乙酸 在 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 以60%的产率得到4-[2-(3-甲氧基苯基)乙酰基]苯甲腈
  参考文献：
  名称：

  使用铁和铜催化通过分子内 CO 键形成合成苯并[b]呋喃。

  摘要：

  已经开发出使用非贵金属过渡金属催化剂从1-芳基酮或1-烷基酮合成苯并[ b ]呋喃的一锅法。区域选择性铁(III)催化的芳环卤化，然后是铁或铜催化的O-芳基化，可以合成各种结构类似物，包括苯并[ b ]呋喃衍生的天然产物corsifuran C、moracin F和卡普鲁宁 B.

  DOI：

  10.1021/acs.orglett.0c00754