4-溴-2,3-二氢-7-羟基-1H-茚-1-酮 | 81945-13-3

• 物质功能分类: 有机原料 - 酮类化合物
• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 中文名称: 4-溴-2,3-二氢-7-羟基-1H-茚-1-酮
• 中文别名: 4-溴-7-羟基茚烷-1-酮
• 英文名称: 4-bromo-7-hydroxy-2,3-dihydro-1H-inden-1-one
• 英文别名: 4-bromo-7-hydroxy-1-indanone；4-bromo-7-hydrox-yindan-1-one；4-bromo-7-hydroxy-2,3-dihydroinden-1-one
• CAS: 81945-13-3
• 化学式: C₉H₇BrO₂
• 分子量: 227.057
• InChiKey: ZTWBCFVYMDBPPD-UHFFFAOYSA-N

物化性质

• 熔点：
  144-148℃
• 沸点：
  371.2±42.0 °C(Predicted)
• 密度：
  1.751±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2914700090
• WGK Germany：
  3
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 4-Bromo-7-hydroxy-1-indanone
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
CAS-No. : 81945-13-3
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Acute toxicity, Oral (Category 4), H302
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Xn Harmful R22
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Warning
Hazard statement(s)
H302 Harmful if swallowed.
Precautionary statement(s) none
Supplemental Hazard none
Statements
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Formula : C9H7BrO2
Molecular Weight : 227,05 g/mol
CAS-No. : 81945-13-3
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
4-Bromo-7-hydroxy-1-indanone
Acute Tox. 4; H302 -
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
4-Bromo-7-hydroxy-1-indanone
Xn, R22 -
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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SECTION 4: First aid measures
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
Indication of any immediate medical attention and special treatment needed
no data available

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SECTION 5: Firefighting measures
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides, Hydrogen bromide gas
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
adequate ventilation. Avoid breathing dust.
For personal protection see section 8.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

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SECTION 7: Handling and storage
Precautions for safe handling
Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
protection.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Specific end use(s)
A part from the uses mentioned in section 1.2 no other specific uses are stipulated

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SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested
and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
Use respirators and components tested and approved under appropriate government standards
such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Do not let product enter drains.

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SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 144 - 148 °C
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evapouration rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- log Pow: 2,251
octanol/water
p) Auto-ignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

---

SECTION 10: Stability and reactivity
Reactivity
no data available
Chemical stability
Stable under recommended storage conditions.
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available
In the event of fire: see section 5

---

SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
no data available
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitisation
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Additional Information
RTECS: Not available
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

---

SECTION 12: Ecological information
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
Other adverse effects
no data available

---

SECTION 13: Disposal considerations
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed
professional waste disposal service to dispose of this material. Dissolve or mix the material with a
combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

---

SECTION 14: Transport information
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

---

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SECTION 15 - REGULATORY INFORMATION
N/A

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-溴-2,3-二氢-7-羟基-1H-茚-1-酮 在 palladium 10% on activated carbon 氢气 、 硝酸 、 4-甲基苯磺酸吡啶 、 乙酸酐 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 、 溶剂黄146 、 xylene 为溶剂， 反应 34.0h， 生成 2-methyl-7-(1-methylethylidene)-6,7-dihydro-8H-indeno[5,4-d][1,3]oxazol-8-one
  参考文献：
  名称：

  WO2007/148808

  摘要：

  公开号：
• 作为产物：
  描述：

  (4-溴苯基)3-氯丙酸酯 在 aluminum (III) chloride 作用下， 反应 3.0h， 生成 4-溴-2,3-二氢-7-羟基-1H-茚-1-酮
  参考文献：
  名称：

  COMBINATION THERAPY OF A HIF-2-ALPHA INHIBITOR AND AN IMMUNOTHERAPEUTIC AGENT AND USES THEREOF

  摘要：

  本发明提供了治疗增殖性疾病的方法和药物组合物。该方法涉及向所述受试者施用HIF-2alpha抑制剂和免疫治疗药物的步骤。

  公开号：

  US20180140569A1

文献信息

• COMBINATION THERAPY OF A HIF-2-ALPHA INHIBITOR AND AN IMMUNOTHERAPEUTIC AGENT AND USES THEREOF
  申请人：PELOTON THERAPEUTICS, INC.

  公开号：US20180140569A1

  公开（公告）日：2018-05-24

  The present invention provides methods and pharmaceutical compositions for treating proliferative disorders. The method involves step of administering to said subject a HIF-2alpha inhibitor and an immunotherapeutic agent.

  本发明提供了治疗增殖性疾病的方法和药物组合物。该方法涉及向所述受试者施用HIF-2alpha抑制剂和免疫治疗药物的步骤。
• [EN] 2-CYANOISOINDOLINE DERIVATIVES FOR TREATING CANCER<br/>[FR] DÉRIVÉS DE 2-CYANOISOINDOLINE POUR LE TRAITEMENT DU CANCER
  申请人：MISSION THERAPEUTICS LTD

  公开号：WO2017158388A1

  公开（公告）日：2017-09-21

  The invention relates to novel compounds of formula I which are inhibitors of deubiquitylating enzymes (DUBs) and/or desumoylating enzymes. In particular, the invention relates to the inhibition of ubiquitin C-terminal hydrolase 7 or ubiquitin specific peptidase 7 (USP7). The invention further relates to methods for the preparation of these compounds and to their use in the treatment of cancer.

  这项发明涉及公式I的新化合物，这些化合物是去泛素化酶（DUBs）和/或去泛素化酶的抑制剂。具体来说，该发明涉及抑制泛素C端水解酶7或泛素特异性肽酶7（USP7）。该发明还涉及这些化合物的制备方法以及它们在癌症治疗中的应用。
• Nitrones and nucleobase-containing spiro-isoxazolidines derived from isatin and indanone: solvent-free microwave-assisted stereoselective synthesis and theoretical calculations
  作者：Loredana Maiuolo、Pedro Merino、Vincenzo Algieri、Monica Nardi、Maria Luisa Di Gioia、Beatrice Russo、Ignacio Delso、Matteo Antonio Tallarida、Antonio De Nino

  DOI：10.1039/c7ra09995a

  日期：——

  because of their antiviral properties. However, in the literature few examples of synthesis of their precursors, oxindole-nitrones, are reported. In this paper, we initially present a rapid and efficient synthetic approach to ketonitrones by solvent-free microwave-assisted reaction between isatin or indanone derivatives and various hydroxylamines. The synthetic protocol is facile, clean, fast, high-yielding

  螺-羟吲哚由于其抗病毒特性而被广泛应用。然而，在文献中，很少报道合成其前体羟吲哚-硝酮的实例。在本文中，我们最初提出了一种快速，高效的合成方法，该方法通过Isatin或茚满酮衍生物与各种羟胺之间的无溶剂微波辅助反应来合成酮硝酮。合成协议简便，干净，快速，高产量且具有立体选择性。然后，我们探索了通过无溶剂的MW辅助1,3-偶极环加成合成含核苷的螺-异​​恶唑烷与靛红和茚满酮核的可能性，获得了良好的收率（74-85％），以及区域和非对映选择性。
• [EN] COMPOSITIONS FOR USE IN TREATING PULMONARY ARTERIAL HYPERTENSION<br/>[FR] COMPOSITIONS UTILISÉES POUR TRAITER L'HYPERTENSION ARTÉRIELLE PULMONAIRE
  申请人：PELOTON THERAPEUTICS INC

  公开号：WO2016145032A1

  公开（公告）日：2016-09-15

  The present disclosure provides methods of treating pulmonary arterial hypertension (PAH) in a subject in need thereof. Compositions for use in these methods are also provided.

  本公开提供了治疗需要的受试者肺动脉高压（PAH）的方法。还提供了用于这些方法的组合物。
• [EN] AROMATIC COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS AROMATIQUES, LEURS ET UTILISATIONS
  申请人：PELOTON THERAPEUTICS INC

  公开号：WO2016144825A1

  公开（公告）日：2016-09-15

  Aromatic entities that modulate HIF-2α activity, pharmaceutical compositions containing the aromatic entities, and methods of using these chemical entities for treating proliferative diseases and conditions associated with HIF-2α activity are described herein.

  本文描述了调节HIF-2α活性的芳香性实体，含有这些芳香性实体的药物组合物，以及利用这些化学实体治疗与HIF-2α活性相关的增殖性疾病和病况的方法。