对苯醌-d4 - CAS号 2237-14-1

物化性质

熔点：

113-115 °C(lit.)
闪点：

77℃
溶解度：

可溶于DMSO（少许）、甲醇（少许）
稳定性/保质期：

常温常压下稳定，应避免与强氧化剂接触。

计算性质

辛醇/水分配系数(LogP)：

0.2
重原子数：

8
可旋转键数：

0
环数：

1.0
sp3杂化的碳原子比例：

0.0
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：

T
安全说明：

S26,S36/37/39,S45
危险类别码：

R23/24/25
WGK Germany：

3
危险品运输编号：

UN 2587 6.1/PG 2
储存条件：

请将药品存放在密闭、阴凉且干燥的地方保存。

SDS

SDS：fd81729dbe518c94ccc2e448e8b96040

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : p-Benzoquinone-d4
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. : 2237-14-1

SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Acute toxicity, Oral (Category 3), H301
Acute toxicity, Inhalation (Category 3), H331
Skin irritation (Category 2), H315
Eye irritation (Category 2), H319
Specific target organ toxicity - single exposure (Category 3), H335
Acute aquatic toxicity (Category 1), H400
For the full text of the H-Statements mentioned in this Section, see Section 16.
Not a hazardous substance or mixture according to EC-directives 67/548/EEC or 1999/45/EC.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Danger
Hazard statement(s)
Toxic if swallowed.
Causes skin irritation.
Causes serious eye irritation.
Toxic if inhaled.
May cause respiratory irritation.
Very toxic to aquatic life.
Precautionary statement(s)
Avoid breathing dust.
Avoid release to the environment.
P301 + P310 IF SWALLOWED: Immediately call a POISON CENTER or doctor/
physician.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Call a POISON CENTER or doctor/ physician.
Supplemental Hazard none
Statements
Other hazards - none

SECTION 3: Composition/information on ingredients
Substances
Chemical characterization : Isotopically labeled
Synonyms : 1,4-Benzoquinone-d4
Formula : C6D4O2
Molecular Weight : 112,12 g/mol
CAS-No. : 2237-14-1
No components need to be disclosed according to the applicable regulations.
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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. Take victim immediately to hospital. 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.
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

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
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Wear respiratory protection. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
For personal protection see section 8.
Environmental precautions
Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the
environment must be avoided.
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.

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.
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.
Store under inert gas. hygroscopic
Specific end use(s)
A part from the uses mentioned in section 1.2 no other specific uses are stipulated

SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Avoid contact with skin, eyes and clothing. Wash hands before breaks and immediately after handling
the product.
Personal protective equipment
Eye/face 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 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
Where risk assessment shows air-purifying respirators are appropriate use a full-face particle
respirator type N99 (US) or type P2 (EN 143) 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).
Control of environmental exposure
Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into
the environment must be avoided.

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: 113 - 115 °C - lit.
point
f) Initial boiling point and no data available
boiling range
g) Flash point 77,00 °C - closed cup
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 0,1 hPa at 25,00 °C
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- log Pow: 0,200
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
Reacts violently with:, 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
Inhalation: 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
May cause respiratory irritation.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Additional Information
RTECS: Not available
burning sensation, Cough, wheezing, laryngitis, Shortness of breath, Headache, Nausea, Vomiting,
prolonged or repeated exposure can cause:, Damage to the eyes.

SECTION 12: Ecological information
Toxicity
Toxicity to fish LC50 - Oncorhynchus mykiss (rainbow trout) - 0,04 - 0,125 mg/l - 96,0 h
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
Very toxic to aquatic life.
no data available

SECTION 13: Disposal considerations
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. 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: 2587 IMDG: 2587 IATA: 2587
UN proper shipping name
ADR/RID: BENZOQUINONE
IMDG: BENZOQUINONE
IATA: Benzoquinone
Transport hazard class(es)
ADR/RID: 6.1 IMDG: 6.1 IATA: 6.1
Packaging group
ADR/RID: II IMDG: II IATA: II
Environmental hazards
ADR/RID: yes IMDG Marine pollutant: yes IATA: no
Special precautions for user
no data available

SECTION 15: Regulatory information
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment
Further information
only.
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

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

作为反应物：

描述：

对苯醌-d4 生成 (2,3,4,5-tetradeuteriocyclopenta-2,4-dien-1-ylidene)oxidanium

参考文献：

名称：

CHEN, PAUL H.;VANAUSDALE, WILLIAM A.;ROBERTS, DWIGHT F., ENVIRON. SCI. AND TECHNOL., 25,(1991) N, C. 540-546

摘要：

DOI：
作为产物：

描述：

四氯氰醌在 sodium periodate 、氘氧化钠、 copper aluminum 、 silica gel 作用下，以乙醚、二氯甲烷为溶剂，反应 2.0h，生成对苯醌-d4

参考文献：

名称：

Tsuzuki, Hirohisa; Iyama, Hironobu; Tsukinoki, Takehito, Journal of Chemical Research, Miniprint, 1994, # 8, p. 1701 - 1716

摘要：

DOI：
作为试剂：

描述：

氘代甲醇、对苯二酚-d6 在对苯醌-d4 、硫酸作用下，反应 14.0h，以95%的产率得到2,3,5,6-Tetradeuterio-4-(trideuteriomethoxy)phenol

参考文献：

名称：

高度氘标记的（R）-K-13675，PPARα激动剂的合成，用作血浆中药物低水平定量的内标

摘要：

制备了两种高度氘标记的化合物（R）-K-13675- d 11和（R）-K-13675- d 7，用作通过LC / MS / MS低定量定量血浆药物的内标。我们成功地证明了它们在药代动力学研究中用于敏感和精确的药物定量的效用。

DOI：

10.1016/j.bmc.2009.01.049

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文献信息

[EN] METHODS FOR TREATING HEPATITIS C<br/>[FR] PROCEDES POUR LE TRAITEMENT DE L'HEPATITE C

申请人：PTC THERAPEUTICS INC

公开号：WO2006019831A1

公开（公告）日：2006-02-23

In accordance with the present invention, compounds that inhibit viral replication, preferably Hepatitis C Virus (HCV) replication, have been identified, and methods for their use provided. In one aspect of the invention, compounds useful in the treatment or prevention of a viral infection are provided. In another aspect of the invention, compounds useful in the treatment or prevention of HCV infection are provided.

根据本发明，已经确定了抑制病毒复制的化合物，优选是抑制丙型肝炎病毒（HCV）复制的化合物，并提供了它们的使用方法。在本发明的一个方面，提供了用于治疗或预防病毒感染的化合物。在本发明的另一个方面，提供了用于治疗或预防HCV感染的化合物。
Development of isotope-enriched phosphatidylinositol-4- and 5-phosphate cellular mass spectrometry probes

作者：Amélie M. Joffrin、Alex M. Saunders、David Barneda、Vikki Flemington、Amber L. Thompson、Hitesh J. Sanganee、Stuart J. Conway

DOI：10.1039/d0sc06219g

日期：——

divergent synthetic route applicable to the synthesis of deuterated PtdIns4P and PtdIns5P derivatives. The synthetic strategy developed involves a key enzymatic desymmetrisation step using Lipozyme TL-IM®. In addition, we optimised the large-scale synthesis of deuterated myo-inositol, allowing for the preparation of a series of saturated and unsaturated deuterated PtdIns4P and PtdIns5P derivatives. Experiments

合成磷脂酰肌醇磷酸酯 (PtdIns P n ) 衍生物在拓宽我们对 PtdIns P n代谢的理解方面发挥着关键作用。然而，此类工具的开发依赖于有效的对映选择性和区域选择性合成策略。在这里，我们报告了适用于合成氘化 PtdIns4 P和 PtdIns5 P衍生物的不同合成路线的发展。开发的合成策略涉及使用 Lipozyme TL-IM® 的关键酶解对称步骤。此外，我们优化了氘代肌醇的大规模合成，允许制备一系列饱和和不饱和的氘代PtdIns4 P和 PtdIns5 P衍生物。在 MCF7 细胞中进行的实验表明，这些氘化探针能够量化细胞环境中相应的内源性磷脂。总的来说，这些氘化探针将成为帮助我们更好地了解 PtdIns P n在生理学和疾病中所起作用的强大工具。
Effects of B2pin2 and PCy3 on copper-catalyzed trifluoromethylation of substituted alkenes and alkynes with the Togni reagent

作者：Pär G. Janson、Nadia O. Ilchenko、Alberto Diez-Varga、Kálmán J. Szabó

DOI：10.1016/j.tet.2014.12.077

日期：2015.2

The copper-catalyzed oxytrifluoromethylation of phenylacetylenes and C–H trifluoromethylation of quinones were studied. It was found that both reactions are accelerated by B2pin2 and PCy3 additives. The two reactions have different substituent effects. The oxytrifluoromethylation is faster in the presence of electron-donating groups, while the C–H trifluoromethylation is faster with electron-withdrawing

研究了铜催化的苯乙炔氧基三氟甲基化和醌的CH三氟甲基化。发现B 2 pin 2和PCy 3添加剂可加速两个反应。这两个反应具有不同的取代基作用。在给电子基团存在的情况下，氧三氟甲基化速度更快，而在吸电子取代基的作用下，C–H三氟甲基化速度更快。氧三氟甲基化的哈米特图给出了-0.76的ρ值，表明反应速率确定步骤中的电子需求。根据ρ的绝对值该反应可能不会通过确定碳正离子中间体形成的速率来进行。动力学同位素效应的测量结果表明，在醌的C–H三氟甲基化反应中，C–H键的裂解不是反应的速率决定步骤。
2-S-cysteinylhydroquinone is an intermediate for the firefly luciferin biosynthesis that occurs in the pupal stage of the Japanese firefly, Luciola lateralis

作者：Shusei Kanie、Ryosuke Nakai、Makoto Ojika、Yuichi Oba

DOI：10.1016/j.bioorg.2018.06.028

日期：2018.10

Firefly luciferin is a natural product that is well-known to function as the substrate of the bioluminescence reaction in luminous beetles. However, the details of the biosynthetic system are still unclear. In this study, we showed by LC-MS/MS analysis that stable isotope-labeled 2-S-cysteinylhydroquinone was incorporated into firefly luciferin in living firefly specimens. Comparison of the incorporation

萤火虫萤光素是众所周知的天然产物，可作为发光甲虫中生物发光反应的底物。但是，生物合成系统的细节仍不清楚。在这项研究中，我们通过LC-MS / MS分析表明，在活的萤火虫标本中，稳定的同位素标记的2- S-半胱氨酰氢醌已掺入萤火虫萤光素中。在发育阶段之间掺入效率的比较表明，萤火虫荧光素主要是在stage阶段生物合成的。我们还完成了使用2- S-半胱氨酰氢醌和萤火虫p的粗缓冲液提取物进行萤火虫荧光素的体外生物合成，表明suggest提取物中存在生物合成酶。
Methods for treating hepatitis C

申请人：Karp Mitchell Gary

公开号：US20060189606A1

公开（公告）日：2006-08-24

The present invention provides compounds, pharmaceutical compositions, and methods of using such compounds or compositions for treating infection by a virus, or for affecting viral IRES activity.

本发明提供了化合物、药物组合物以及使用这些化合物或组合物治疗病毒感染或影响病毒IRES活性的方法。

对苯醌-d4 | 2237-14-1

分子结构分类

物化性质

计算性质

安全信息

SDS

反应信息

文献信息

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