2-羟甲基-6-甲氧基-1,4-苯醌 | 50827-57-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-羟甲基-6-甲氧基-1,4-苯醌
• 中文别名: 2-羟甲基-6-甲氧基-1,4-苯并醌
• 英文名称: 2-hydroxymethyl-6-methoxy-1,4-benzoquinone
• 英文别名: 2-(hydroxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione
• CAS: 50827-57-1
• 化学式: C₈H₈O₄
• mdl: MFCD00012284
• 分子量: 168.149
• InChiKey: PXEBZHWTQGYVCO-UHFFFAOYSA-N

物化性质

• 熔点：
  155-157 °C(lit.)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

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

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : 2-Hydroxymethyl-6-methoxy-1,4-benzoquinone
CAS-No. : 50827-57-1
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 [EU-GHS/CLP]
Skin irritation (Category 2)
Eye irritation (Category 2)
Specific target organ toxicity - single exposure (Category 3)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Irritating to eyes, respiratory system and skin.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Warning
Hazard statement(s)
H315 Causes skin irritation.
H319 Causes serious eye irritation.
H335 May cause respiratory irritation.
Precautionary statement(s)
P261 Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazard none
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R36/37/38 Irritating to eyes, respiratory system and skin.
S-phrase(s)
S26 In case of contact with eyes, rinse immediately with plenty of water and
seek medical advice.
S37/39 Wear suitable gloves and eye/face protection.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C8H8O4
Molecular Weight : 168,15 g/mol
Component Concentration
2-Hydroxymethyl-6-methoxy-1,4-benzoquinone
CAS-No. 50827-57-1 -

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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
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
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
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
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 vapors, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
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.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Specific end uses
no data available

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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
impervious clothing, 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).

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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: 155 - 157 °C - lit.
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evaporation 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- no data available
octanol/water
p) Autoignition 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

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Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
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

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Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
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
Inhalation - May cause respiratory irritation.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation May be harmful if inhaled. Causes respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be harmful if absorbed through skin. Causes skin irritation.
Eyes Causes serious eye irritation.
Signs and Symptoms of Exposure
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
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
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

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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.

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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
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
no data available

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Section 16. OTHER INFORMATION
Further information
Copyright 2012 Co. LLC. License granted to make unlimited paper copies for internal use
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
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

反应信息

• 作为反应物：
  描述：

  2-羟甲基-6-甲氧基-1,4-苯醌 在 正己烷 、 silica gel 、 乙酸乙酯 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 3-ethyl-7-methoxy-4-methyl-1H-benzopyran-5,8-dione
  参考文献：
  名称：

  Synthesis of 1H-2-Benzopyran-5,8-dione Derivatives from 2-(1-Hydroxy­alkyl)-1,4-benzoquinones and Enamines

  摘要：

  本文描述了一种高效合成标题苯并吡喃二酮衍生物的方法，该方法基于2-(1-羟基烷基)-1,4-苯醌与烯胺（或亚胺）之间的迈克尔加成/环化反应序列。

  DOI：

  10.1055/s-2003-38066
• 作为产物：
  描述：

  3,5-二甲氧基苄醇 在 C₃₃H₃₃N₅O₈Ru 、 双氧水 作用下， 以 乙酸乙酯 为溶剂， 反应 15.0h， 以93%的产率得到2-羟甲基-6-甲氧基-1,4-苯醌
  参考文献：
  名称：

  ONO-钳式钌络合物键合的正缬氨酸，可利用过氧化氢有效催化氧化甲氧基苯†

  摘要：

  钌络合物键合的正缬氨酸Boc- L- [RuNva-OMe 1 ]具有增强的催化活性，其中ONO-pin钌络合物Ru（pydc）（terpy）2拴系在正缬氨酸的α-侧链上，具有已证明具有广泛的底物范围和独特的化学选择性，可将甲氧基苯氧化为对苯醌。

  DOI：

  10.1039/c6ob00969g

文献信息

• On the regioselectivity of the fremy's salt oxidation of phenols
  作者：Pedro M. Deya、Mercedes Dopico、Angel Garcia Raso Jeronimo Morey、Jose M. Saa

  DOI：10.1016/s0040-4020(01)81645-8

  日期：1987.1

  regioselectivity of the Fremy's salt oxidation of phenols, including a series of MNDO calculations of the intermediate phenoxy radicals, has been carried out. The analysis of these results has led us to establish a new rule for the para vs. ortho regioselectivity, namely: “C-4 unsubstituted phenols, as well as phenols substituted at C-4 with easy-to-displace groups, undergo oxidation (or oxidative degradation)

  已对苯酚的弗雷米盐氧化的区域选择性进行了详细研究，包括对中间苯氧基的一系列MNDO计算。对这些结果的分析使我们建立了对位与邻位选择性的新规则，即：“ C-4未取代的酚以及在C-4处易取代的基团取代的酚会发生氧化（ （或氧化降解）通过弗雷米氏盐的作用，从而最终提供相应的对醌”。由于现在的空间效应起着重要的作用，因此不能如此精确地制定关于邻位与邻位区域选择性的相似规则。
• Reaction of Hydroxylamines with 1,4-Quinones: A New Direct Synthesis of Aminoquinones
  作者：Shmuel Bittner、Dorit Lempert

  DOI：10.1055/s-1994-25603

  日期：——

  A novel one-step amination of 1,4-naphthoquinones and 1,4-benzoquinones is described. O-Benzylhydroxylamine was found to be the best aminating agent while O-methylhydroxylamine, carboxymethoxylamine and free hydroxylamine are less effective.

  描述了一种对1,4-萘醌和1,4-苯醌的新型一步胺化反应。O-苄基羟肟酸被认为是最佳的胺化试剂，而O-甲基羟肟酸、羧基甲氧基胺和游离羟肟酸的效果较差。
• Digital threshold colour control system
  申请人：ENZYMATICS, INC.

  公开号：EP0279988A1

  公开（公告）日：1988-08-31

  A system for the digital quantitative colorimetric analysis of NAD(P)H and biological fluids and organic compounds that generate NAD(P)H when reacted with a specific dehydrogenase. An NAD(P)H-dependent chromogen reduction occurs, which results in a visible color change. A known quantity of a competing reactant for the NAD(P)H is used, which prevents the chromogen from reacting and changing color until the reactant is consumed, the quantity of which corresponds to the threshold concentration of the NAD(P)H or the compound reacting to generate NAD(P)H. Disposable devices and methods of use are also disclosed.

  用于对 NAD(P)H 和生物液体以及与特定脱氢酶反应生成 NAD(P)H 的有机化合物进行数字定量比色分析的系统。NAD(P)H 会发生还原，从而导致可见的颜色变化。使用已知量的 NAD(P)H 竞争反应物，可防止发色剂发生反应和变色，直到反应物消耗殆尽，反应物的量相当于 NAD(P)H 或发生反应生成 NAD(P)H 的化合物的阈值浓度。此外，还公开了一次性装置和使用方法。
• Method, system and devices for the assay and detection of biochemical molecules
  申请人：SOLARCARE TECHNOLOGIES CORPORATION

  公开号：EP0330517A2

  公开（公告）日：1989-08-30

  Oxygen-independent methods, systems and devices for the enzymatic colorimetric assay and detection of biochemical analytes. Two systems are described, both of which produce less than one equivalent of dye per equivalent of substrate, maintaining dye concentrations in the range where Beer's law predicts a linear color-concentration relationship. One system produces an analog color signal from an analog analyte input, the other system produces a digital color signal from an analog analyte input.

  用于酶比色测定和检测生化分析物的不依赖氧气的方法、系统和装置。本文介绍了两种系统，这两种系统每产生一个当量的底物所产生的染料都少于一个当量，从而将染料浓度保持在比尔定律所预测的颜色-浓度线性关系的范围内。一个系统通过模拟分析物输入产生模拟颜色信号，另一个系统通过模拟分析物输入产生数字颜色信号。
• Agent and method for colouring keratin fibres
  申请人：Wella Aktiengesellschaft

  公开号：EP1754514A1

  公开（公告）日：2007-02-21

  The present invention provides an agent for colouring keratin fibres (A) which comprises at least one heterocyclic hydrazone derivative of the formula (I) or its physiologically compatible salt and at least one ortho-quinone of the formula (II) or para-quinone of the formula (III); and a method of colouring hair using this agent.

  本发明提供了一种角蛋白纤维着色剂（A），它包含至少一种式（I）的杂环腙衍生物或其生理相容盐 和至少一种式 (II) 的邻醌或式 (III) 的对醌； 以及使用该制剂染发的方法。

表征谱图