2-溴-2-苯-1,3-茚二酮 | 1801-20-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 中文名称: 2-溴-2-苯-1,3-茚二酮
• 英文名称: 2-bromo-2-phenyl-indan-1,3-dione
• 英文别名: 2-Brom-2-phenyl-indandion-(1,3)；2-Brom-2-phenyl-1,3-indandion；2-Bromo-2-phenyl-1,3-indandion；2-Bromo-2-phenyl-1H-indene-1,3(2H)-dione；2-bromo-2-phenylindene-1,3-dione
• CAS: 1801-20-3
• 化学式: C₁₅H₉BrO₂
• mdl: MFCD00224183
• 分子量: 301.139
• InChiKey: GEUAEOKKYUSIJF-UHFFFAOYSA-N

物化性质

• 熔点：
  106 °C
• 沸点：
  420.3±45.0 °C(Predicted)
• 密度：
  1.597±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 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
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2914700090

SDS

Name:	2-Bromo-2-phenylindane-1 3-dione 97% Material Safety Data Sheet
Synonym:
CAS:	1801-20-3

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

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
1801-20-3	2-Bromo-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# 1801-20-3: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 106 - 107 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: C15H9BrO2
Molecular Weight: 301

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen bromide.
Hazardous Polymerization: Not available.

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 1801-20-3: NK5147000 LD50/LC50:
Not available.
Carcinogenicity:
2-Bromo-2-phenylindane-1,3-dione - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

---

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# 1801-20-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1801-20-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1801-20-3 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-溴-2-苯-1,3-茚二酮 在 silver(I) nitrite 、 丙酮 作用下， 生成 2-nitro-2-phenyl-indan-1,3-dione
  参考文献：
  名称：

  Keimatsu, Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan, 1933, vol. 53, p. 1248,1258; dtsch. Ref. S. 257, 261, 262

  摘要：

  DOI：
• 作为产物：
  描述：

  苯茚二酮 在 N-溴代丁二酰亚胺(NBS) 作用下， 以 乙醚 为溶剂， 生成 2-溴-2-苯-1,3-茚二酮
  参考文献：
  名称：

  使用醚桥联苯二膦配体 Rh 催化的 α-乙酰氨基-1,3-茚满二酮对映选择性不对称氢化

  摘要：

  新型轴向手性联苯二膦配体E n m -BridgePhos，在联苯主链的5,5′-位上带有醚链桥，已被开发并成功应用于Rh催化的α-acetamido-1的对映选择性不对称氢化反应,3-茚满二酮，以高产率（高达 97%）提供手性 α-乙酰氨基-β-羟基苯并环戊酮，并具有优异的对映选择性（高达 99% ee）。该反应可以在克级规模上进行，相应的产物可作为合成手性螺苄基异喹啉生物碱类似物的重要中间体。晶体结构分析和DFT计算均表明E nm -BridgePhos-Rh配合物的大二面角与优异的对映选择性密切相关。

  DOI：

  10.1021/jacs.3c07509

文献信息

• [EN] INDANONE AND INDANDIONE DERIVATIVES AND HETEROCYCLIC ANALOGS<br/>[FR] DÉRIVÉS D'INDANONE ET D'INDANEDIONE ET ANALOGUES HÉTÉROCYCLIQUES
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2013068785A1

  公开（公告）日：2013-05-16

  The invention relates to indanone/indandione derivatives and heterocyclic analogs of Formula (I) wherein Ar1, A, B, L1, Y, Z, and (R1)n n are as described in the description; to pharmaceutically acceptable salts thereof, and to the use of such compounds as medicaments, especially as NPS receptor antagonists.

  这项发明涉及吲哚酮/吲哚二酮衍生物和式（I）中的杂环类似物，其中Ar1、A、B、L1、Y、Z和（R1）n n如描述中所述；其药学上可接受的盐，以及将这些化合物用作药物，特别是作为NPS受体拮抗剂。
• Mitka, Katarzyna; Kowalski, Piotr; Sulko, Jerzy, Acta poloniae pharmaceutica, 2002, vol. 59, # 5, p. 387 - 393
  作者：Mitka, Katarzyna、Kowalski, Piotr、Sulko, Jerzy、Wozniak, Marian、Kloc, Jowita、Chodkowska, Anna、Jagiello-Wojtowicz, Ewa

  DOI：——

  日期：——
• Synthesis, characterization, antimicrobial activities and QSAR studies of some 10a-phenylbenzo[b]indeno[1,2-e][1,4]thiazin-11(10aH)-ones
  作者：Satbir Mor、Preeti Pahal、Balasubramanian Narasimhan

  DOI：10.1016/j.ejmech.2012.03.054

  日期：2012.7

  A series of 10a-phenylbenzo[b]indeno[1,2-e][1,4]thiazin-11(10aH)-ones (3) has been synthesized and tested for their antimicrobial activity. The antimicrobial evaluation data indicated that compounds, 3b, 3d, 3k and 3m exhibited very promising antibacterial activity and the compounds 3b and 3k exhibited notable activity, almost comparable to penicillin for Staphylococcus aureus and Bacillus subtilis respectively. The derivatives 3g and 31 exhibited high antifungal activity. Moreover, antibacterial activities were more prolific than antifungal activity. The QSAR studies indicated the importance of topological parameters, Kiers second order molecular index (kappa alpha(2)) and molecular connectivity index (chi) in describing the antibacterial activity and electronic parameters, the energy of highest occupied molecular orbital (HOMO) and the dipole moment (mu) in describing the antifungal activity. (C) 2012 Elsevier Masson SAS. All rights reserved.
• Fjaeder, Suomen Kemistilehti B, 1933, vol. 6, p. 60
  作者：Fjaeder

  DOI：——

  日期：——
• Wanag; Freimanis; Sakis, Zhurnal Obshchei Khimii, 1957, vol. 27, p. 2509,2512
  作者：Wanag、Freimanis、Sakis

  DOI：——

  日期：——