4-异氰酸基二苯甲酮 | 63648-38-4

• 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: 4-异氰酸基二苯甲酮
• 英文名称: 4-isocyanatobenzophenone
• 英文别名: (4-isocyanatophenyl)-phenylmethanone
• CAS: 63648-38-4
• 化学式: C₁₄H₉NO₂
• 分子量: 223.231
• InChiKey: UUUAWYNSKSCNMD-UHFFFAOYSA-N

物化性质

• 熔点：
  69-73 °C(lit.)
• 沸点：
  357.0±25.0 °C(Predicted)
• 密度：
  1.11±0.1 g/cm3(Predicted)
• 稳定性/保质期：
  遵照规定使用和储存，则不会发生分解。

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  46.5
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xn
• 海关编码：
  2929109000
• 储存条件：
  请将贮藏器保持密封状态，并将其存放在阴凉、干燥的地方，放入一个紧密封装的容器中。

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product name : 4-Isocyanatobenzophenone

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
According to Regulation (EC) No1272/2008
Acute toxicity, Inhalation (Category 4)
Acute toxicity, Dermal (Category 4)
Acute toxicity, Oral (Category 4)
Skin irritation (Category 2)
Eye irritation (Category 2)
Respiratory sensitization (Category 1)
Specific target organ toxicity - single exposure (Category 3)
According to European Directive 67/548/EEC as amended.
Harmful by inhalation, in contact with skin and if swallowed. Irritating to eyes, respiratory system and skin. May
cause sensitization by inhalation.
Label elements
Pictogram
Signal word Danger
Hazard statement(s)
Harmful if swallowed.
Harmful in contact with skin.
Causes skin irritation.
Causes serious eye irritation.
Harmful if inhaled.
May cause allergy or asthma symptoms or breathing difficulties if inhaled.
May cause respiratory irritation.
Precautionary statement(s)
Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
Wear protective gloves/ protective clothing.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
P342 + P311 If experiencing respiratory symptoms: Call a POISON CENTER or doctor/
physician.
Hazard symbol(s)
Xn Harmful
R-phrase(s)
R20/21/22 Harmful by inhalation, in contact with skin and if swallowed.
R36/37/38 Irritating to eyes, respiratory system and skin.
R42 May cause sensitization by inhalation.
S-phrase(s)
S23 Do not breathe vapour.
S26 In case of contact with eyes, rinse immediately with plenty of water and
seek medical advice.
S36 Wear suitable protective clothing.
Other hazards
Lachrymator.

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Formula : C14H9NO2
Molecular Weight : 223,23 g/mol
CAS-No. EC-No. Index-No. Classification Concentration
4-Isocyanatobenzophenone
-- - Acute Tox. 4; Skin Irrit. 2; Eye -
Irrit. 2; Resp. Sens. 1; STOT
SE 3; H302, H312, H315,
H319, H332, H334, H335
Xn, R20/21/22 - R36/37/38 -
R42
For the full text of the H-Statements mentioned in this Section, see Section 16.

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Section 4. 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
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.

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Section 5. FIRE-FIGHTING MEASURES
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special protective equipment for fire-fighters
Wear self contained breathing apparatus for fire fighting if necessary.

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions
Use personal protective equipment. Avoid breathing vapors, mist or gas. Ensure adequate ventilation.
Evacuate personnel to safe areas.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Soak up with inert absorbent material and dispose of as hazardous waste. Keep in suitable, closed
containers for disposal.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Avoid contact with skin and eyes. Avoid inhalation of vapour or mist.
Normal measures for preventive fire protection.
Conditions for safe storage
Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully
resealed and kept upright to prevent leakage.
Recommended storage temperature: 2 - 8 °C
Store under inert gas. Moisture sensitive.

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Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Personal protective equipment
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator with
multi-purpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup to
engineering controls. If the respirator is the sole means of protection, use a full-face supplied air
respirator. Use respirators and components tested and approved under appropriate government
standards such as NIOSH (US) or CEN (EU).
Hand 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.
Eye protection
Face shield and safety glasses Use equipment for eye protection tested and approved under appropriate
government standards such as NIOSH (US) or EN 166(EU).
Skin and 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.
Hygiene measures
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at
the end of workday.

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Appearance
Form liquid
Safety data
pH no data available
Melting point 69 - 73 °C - lit.
Boiling point no data available
Flash point no data available
Ignition temperature no data available
Lower explosion limit no data available
Upper explosion limit no data available
Water solubility no data available

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Section 10. STABILITY AND REACTIVITY
Chemical stability
Stable under recommended storage conditions.
Conditions to avoid
Avoid moisture.
Materials to avoid
Strong oxidizing agents
Hazardous decomposition products
Hazardous decomposition products formed under fire conditions. - Carbon oxides, nitrogen oxides (NOx)

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Section 11. TOXICOLOGICAL INFORMATION
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
May cause allergic respiratory reaction.
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
Inhalation - May cause respiratory irritation.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation Harmful if inhaled. Causes respiratory tract irritation.
Ingestion
Harmful if swallowed.
Skin Harmful if absorbed through skin. Causes skin irritation.
Eyes
Causes serious eye irritation.
Signs and Symptoms of Exposure
burning sensation, Cough, wheezing, laryngitis, Shortness of breath, Headache, Nausea, Vomiting
Additional Information
RTECS: Not available

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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
PBT and vPvB assessment
no data available
Other adverse effects
no data available

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Section 13. DISPOSAL CONSIDERATIONS
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed professional
waste disposal service to dispose of this material.
Contaminated packaging
Dispose of as unused product.

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Section 14. TRANSPORT INFORMATION
ADR/RID
Not dangerous goods
IMDG
Not dangerous goods
IATA
Not dangerous goods

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Section 15. REGULATORY INFORMATION
The above information is believed to be correct but does not purport to be all inclusive and shall be used
only as a guide. The information in this document is based on the present state of our knowledge and is
applicable to the product with regard to appropriate safety precautions. It does not represent any guarantee
handling or from contact with the above product. See reverse side of invoice or packing slip for additional
terms and conditions of sale.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-异氰酸基二苯甲酮 在 盐酸 作用下， 以 甲醇 、 苯 为溶剂， 反应 12.0h， 生成 [(3Z,5S,6S,7S,8R,9S,11Z,13S,14R,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,13,15-pentamethylnonadeca-1,3,11,16-tetraen-6-yl] N-(4-benzoylphenyl)carbamate
  参考文献：
  名称：

  Design, Synthesis, and Evaluation of Carbamate-Substituted Analogues of (+)-Discodermolide

  摘要：

  The design, syntheses, and biological evaluation of 22 totally synthetic analogues of the potent microtubule-stabilizing agent (divided by)-discodermolide (1) have been achieved. Structure-activity relationships of the C(19) carbamate were defined. exploiting two synthetically simplified scaffolds. as well as the parent (+)-discodermolide framework.

  DOI：

  10.1021/ol047686a
• 作为产物：
  描述：

  4-苯甲酰苯甲酸 在 二苯基膦叠氮化物 、 三乙胺 作用下， 以 苯 为溶剂， 反应 2.0h， 生成 4-异氰酸基二苯甲酮
  参考文献：
  名称：

  Design, Synthesis, and Evaluation of Carbamate-Substituted Analogues of (+)-Discodermolide

  摘要：

  The design, syntheses, and biological evaluation of 22 totally synthetic analogues of the potent microtubule-stabilizing agent (divided by)-discodermolide (1) have been achieved. Structure-activity relationships of the C(19) carbamate were defined. exploiting two synthetically simplified scaffolds. as well as the parent (+)-discodermolide framework.

  DOI：

  10.1021/ol047686a

文献信息

• Design, Synthesis, and Biological Activity of Urea Derivatives as Anaplastic Lymphoma Kinase Inhibitors
  作者：Gustav Boije af Gennäs、Luca Mologni、Shaheen Ahmed、Mohanathas Rajaratnam、Oriano Marin、Niko Lindholm、Michela Viltadi、Carlo Gambacorti-Passerini、Leonardo Scapozza、Jari Yli-Kauhaluoma

  DOI：10.1002/cmdc.201100168

  日期：2011.9.5

  on the development of inhibitors for targeted therapy of these ALK‐positive tumors. Because kinase inhibitors that target the inactive conformation are thought to be more specific than ATP‐targeted inhibitors, we investigated the possibility of using two known inhibitors, doramapimod and sorafenib, which target inactive kinases, to design new urea derivatives as ALK inhibitors. We generated a homology

  在间变性大细胞淋巴瘤中，涉及间变性淋巴瘤激酶（ALK）激酶结构域的染色体易位通常与核磷蛋白基因的5'部分融合，会产生高度致癌的ALK融合蛋白，从而破坏这些细胞的细胞周期，凋亡和分化。细胞。最近在患有非小细胞肺癌，乳腺癌和结直肠癌的患者中发现了其他涉及ALK的融合癌蛋白，例如棘皮动物微管相关蛋白4-ALK。最近的研究集中在针对这些ALK阳性肿瘤的靶向治疗的抑制剂的开发上。由于靶向无活性构象的激酶抑制剂被认为比针对ATP的抑制剂更具特异性，因此我们研究了使用两种已知的靶向无活性激酶的抑制剂doramapimod和sorafenib的可能性，设计新的尿素衍生物作为ALK抑制剂。我们在其活性位点与多拉吡莫德或索拉非尼复合的非活性构象中生成了ALK的同源模型。结果阐明了为什么doramapimod是一种弱抑制剂，为什么sorafenib不抑制ALK。使用ALK的同源性模型对市售化合物进行的虚拟筛选产
• Arylchalcogenoarylalkyl-substituted imidazolidine-2,4-diones, process for preparation thereof, medicaments comprising these compounds and use thereof
  申请人：JAEHNE Gerhard

  公开号：US20110046185A1

  公开（公告）日：2011-02-24

  The invention relates to compounds of formula (I) wherein the groups R and R′ A, D, E, G, L, p and R1 to R10 have the stated meanings and to their physiologically compatible salts. Said compounds are suitable, for example, as anti-obesity drugs.

  该发明涉及式(I)的化合物，其中基团R和R′ A、D、E、G、L、p以及R1到R10具有所述含义，以及它们的生理相容盐。所述化合物适用于例如作为抗肥胖药物。
• Novel Electrophilic and Photoaffinity Covalent Probes for Mapping the Cannabinoid 1 Receptor Allosteric Site(s)
  作者：Pushkar M. Kulkarni、Abhijit R. Kulkarni、Anisha Korde、Ritesh B. Tichkule、Robert B. Laprairie、Eileen M. Denovan-Wright、Han Zhou、David R. Janero、Nikolai Zvonok、Alexandros Makriyannis、Maria G. Cascio、Roger G. Pertwee、Ganesh A. Thakur

  DOI：10.1021/acs.jmedchem.5b01303

  日期：2016.1.14

  Undesirable side effects associated with orthosteric agonists/antagonists of cannabinoid 1 receptor (CB1R), a tractable target for treating several pathologies affecting humans, have greatly limited their translational potential. Recent discovery of CB1R negative allosteric modulators (NAMs) has renewed interest in CB1R by offering a potentially safer therapeutic avenue. To elucidate the CB1R allosteric

  与大麻素1受体（CB1R）的正构激动剂/拮抗剂相关的不良副作用（治疗多种影响人类的病理学易处理的靶标）极大地限制了其翻译潜力。CB1R负变构调节剂（NAMs）的最新发现通过提供一种可能更安全的治疗途径，重新引起了人们对CB1R的兴趣。为了阐明CB1R变构结合基序，从而促进合理的药物发现，我们报道了设计用于不可逆地结合CB1R变构位点的第一个共价配体的合成和生化特性。在两个经典CB1R NAM的关键位置引入一个亲电子基团或一个可光活化基团：Org27569（1）和PSNCBAM-1（2）。其中20（GAT100）成为功能测定中最有效的NAM，不表现出反向激动作用，并且表现为正构激动剂CP55,940结合的强健的正变构调节剂。这种新颖的共价探针可以用作表征CB1R变构配体结合基序的有用工具。
• NON-NUCLEOSIDE ANTI-HEPACIVIRUS AGENTS AND USES THEREOF
  申请人：Boyd A. Vincent

  公开号：US20070021434A1

  公开（公告）日：2007-01-25

  The present dislcosure provides amide-based, non-nucleoside compounds having antiviral activity against Hepacivirus, such as hepatitis C virus (HCV), methods and intermediates for synthesizing such compounds, and methods of using the compounds in a variety of contexts, including in the treatment and prevention of viral infections. The present dislcosure also provides methods for identifying amide-based, non-nucleoside compounds having antiviral activity.

  本公开提供了基于酰胺的非核苷类化合物，具有抗Hepacivirus活性，例如丙型肝炎病毒（HCV），合成这类化合物的方法和中间体，以及在各种情境中使用这些化合物的方法，包括在治疗和预防病毒感染中的应用。本公开还提供了识别具有抗病毒活性的基于酰胺的非核苷类化合物的方法。
• COMPOSITIONS AND METHODS FOR TREATING HYPERPROLIFERATIVE DISEASE
  申请人：Cameron Dale Russell

  公开号：US20080171783A1

  公开（公告）日：2008-07-17

  The present disclosure provides amide-based, non-nucleoside compounds having an inhibitory activity against endogenous polymerases, such as polymerase alpha and polymerase gamma. This disclosure further provides uses of treating hyperproliferative diseases or disorders, such as benign or malignant neoplasms, and more specifically cancers that are sensitive to inhibition of polymerase alpha and polymerase gamma.

  本公开提供了基于酰胺的非核苷类化合物，具有对内源聚合酶（如聚合酶α和聚合酶γ）的抑制活性。本公开进一步提供了用于治疗过度增殖性疾病或疾病的用途，例如良性或恶性肿瘤，更具体地是对聚合酶α和聚合酶γ抑制敏感的癌症。