2-氯-2-苯基茚满-1,3-二酮 | 3817-96-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 中文名称: 2-氯-2-苯基茚满-1,3-二酮
• 英文名称: 2-chloro-2-phenyl-1,3-indandione
• 英文别名: 2-Chlor-2-phenyl-1,3-indandion；2-Chloro-2-phenyl-1,3-indandion；2-Chlor-2-phenyl-indandion-(1,3)；2-Chloro-2-phenyl-1H-indene-1,3(2H)-dione；2-chloro-2-phenylindene-1,3-dione
• CAS: 3817-96-7
• 化学式: C₁₅H₉ClO₂
• 分子量: 256.688
• InChiKey: WLIOLLJVNICKAO-UHFFFAOYSA-N

物化性质

• 熔点：
  115 °C
• 沸点：
  416.0±45.0 °C(Predicted)
• 密度：
  1.37±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2914700090

SDS

Name:	2-Chloro-2-phenylindane-1 3-dione 97% Material Safety Data Sheet
Synonym:
CAS:	3817-96-7

Section 1 - Chemical Product MSDS Name:2-Chloro-2-phenylindane-1 3-dione 97% Material Safety Data Sheet
Synonym:

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
3817-96-7	2-Chloro-2-phenylindane-1,3-dione	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
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:
Treat symptomatically and supportively.

---

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:
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# 3817-96-7: 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: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 115 - 116 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: C15H9ClO2
Molecular Weight: 257

---

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 chloride, carbon monoxide, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Not available.

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 3817-96-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Chloro-2-phenylindane-1,3-dione - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 3817-96-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 3817-96-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 3817-96-7 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：

  2-氯-2-苯基茚满-1,3-二酮 在 sodium azide 作用下， 以 丙酮 为溶剂， 反应 72.0h， 以84%的产率得到2-azido-2-phenyl-1H-indene-1,3(2H)-dione
  参考文献：
  名称：

  Photoinduced α-Cleavage of 2-Azido-2-phenyl-1,3-indandione at Cryogenic Temperatures

  摘要：

  To expand the utility of α-cleavage at cryogenic temperatures, we investigated the photoreactivity of 2-azido-2-phenyl-1,3-indandione (1). EPR spectroscopy revealed that irradiating 1 in 2-methyltetrahydrofuran (mTHF) matrices forms alkylnitrene ³2, which has zero-field splitting parameters (D/hc = 1.5837 cm^-1; E/hc = 0.0039 cm^-1) typical of an alkylnitrene. IR spectroscopy demonstrated that irradiating 1 in argon matrices results in the concurrent formation of ³2, imine 3, benzocyclobutenedione 4, and benzonitrile 5.

  DOI：

  10.1021/acs.orglett.0c02794
• 作为产物：
  描述：

  苯茚二酮 在 五氯化磷 作用下， 生成 2-氯-2-苯基茚满-1,3-二酮
  参考文献：
  名称：

  Nathanson, Chemische Berichte, 1893, vol. 26, p. 2582

  摘要：

  DOI：

文献信息

• Model studies for a molecular mechanism of action of oral anticoagulants
  作者：Richard B. Silverman

  DOI：10.1021/ja00403a050

  日期：1981.7
• HRNCIAR P.; POLAKOVA E., CHEM. ZVESTI, 1981, 35, NO 1, 113-118
  作者：HRNCIAR P.、 POLAKOVA E.

  DOI：——

  日期：——
• Photoinduced α-Cleavage of 2-Azido-2-phenyl-1,3-indandione at Cryogenic Temperatures
  作者：Upasana Banerjee、Sujan K. Sarkar、Jeanette A. Krause、William L. Karney、Manabu Abe、Anna D. Gudmundsdottir

  DOI：10.1021/acs.orglett.0c02794

  日期：2020.10.16

  To expand the utility of α-cleavage at cryogenic temperatures, we investigated the photoreactivity of 2-azido-2-phenyl-1,3-indandione (1). EPR spectroscopy revealed that irradiating 1 in 2-methyltetrahydrofuran (mTHF) matrices forms alkylnitrene ³2, which has zero-field splitting parameters (D/hc = 1.5837 cm^-1; E/hc = 0.0039 cm^-1) typical of an alkylnitrene. IR spectroscopy demonstrated that irradiating 1 in argon matrices results in the concurrent formation of ³2, imine 3, benzocyclobutenedione 4, and benzonitrile 5.
• Nathanson, Chemische Berichte, 1893, vol. 26, p. 2582
  作者：Nathanson

  DOI：——

  日期：——