2-氯-3′,4′-二甲氧基苯偶酰 | 56159-70-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 中文名称: 2-氯-3′,4′-二甲氧基苯偶酰
• 中文别名: 1-(2-氯苯基)-2-(3,4-二甲氧基苯基)乙烷-1,2-二酮；2-氯-3,4-二甲氧基苯偶酰
• 英文名称: 2-Chloro-3',4'-dimethoxybenzil
• 英文别名: 1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)ethane-1,2-dione
• CAS: 56159-70-7
• 化学式: C₁₆H₁₃ClO₄
• 分子量: 304.73
• InChiKey: ULVSCSFZMZRZHJ-UHFFFAOYSA-N

物化性质

• 熔点：
  119-123 °C(lit.)
• 沸点：
  467.8±45.0 °C(Predicted)
• 密度：
  1.267±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  21
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• WGK Germany：
  3
• 储存条件：
  保持贮藏器密封，并将其放入一个紧密的容器中，储存在阴凉、干燥的地方。

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
: 2-Chloro-3′,4′-dimethoxybenzil
Product name
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. : 56159-70-7
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
Skin irritation (Category 2), H315
Eye irritation (Category 2), H319
Specific target organ toxicity - single exposure (Category 3), H335
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
Xi Irritant R36/37/38
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)
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
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Synonyms : 1-(2-Chlorophenyl)-2-(3,4-dimethoxyphenyl)ethane-1,2-dione
Formula : C16H13ClO4
Molecular Weight : 304,73 g/mol
CAS-No. : 56159-70-7
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
2-Chloro-3',4'-dimethoxybenzil
Skin Irrit. 2; Eye Irrit. 2; STOT -
SE 3; H315, H319, H335
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
2-Chloro-3',4'-dimethoxybenzil
Xi, R36/37/38 -
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
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

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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 chloride 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. Evacuate personnel to safe areas. 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
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).
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: 119 - 123 °C - lit.
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- no data available
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

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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

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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 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
Inhalation - May cause respiratory irritation.
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.

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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
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
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
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-氯-3′,4′-二甲氧基苯偶酰 在 乙醇 、 五氯化磷 、 铂 、 苯 作用下， 生成 2'-chloro-3,4-dimethoxy-deoxybenzoin
  参考文献：
  名称：

  MIXED BENZOINS. IX. MESO CHLORO DERIVATIVES

  摘要：

  DOI：

  10.1021/ja01350a032
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 五氯化磷 、 苯 作用下， 生成 2-氯-3′,4′-二甲氧基苯偶酰
  参考文献：
  名称：

  MIXED BENZOINS. IX. MESO CHLORO DERIVATIVES

  摘要：

  DOI：

  10.1021/ja01350a032

文献信息

• A reductase-mimicking thiourea organocatalyst incorporating a covalently bound NADH analogue: efficient 1,2-diketone reduction with in situ prosthetic group generation and recycling
  作者：Barbara Procuranti、Stephen J. Connon

  DOI：10.1039/b618792g

  日期：——

  A new class of bifunctional organocatalyst promotes the chemoselective reduction of diketone electrophiles at catalytic loadings in the presence of an inorganic co-reductant.

  一种新型双功能有机催化剂在无机共还原剂存在下，促进了二酮亲电试剂的化学选择性还原，且催化负载量较低。
• Dimethylzinc-mediated enantioselective addition of terminal alkynes to 1,2-diketones using perhydro-1,3-benzoxazines as ligands
  作者：Elena Prieto、Rebeca Infante、Javier Nieto、Celia Andrés

  DOI：10.1039/d1ob00249j

  日期：——

  dimethylzinc-mediated enantioselective monoaddition of aromatic and aliphatic terminal alkynes to 1,2-diketones. The corresponding α-hydroxyketones were obtained in good yields with high enantioselectivities starting from both aromatic and aliphatic 1,2-diketones. The alkynylation of unsymmetrical 1,2-diketones with electronically different substituents also proceeds with high regio- and enantioselectivity. This reaction

  衍生自 (-)-8-氨基薄荷醇的构象受限的全氢-1,3-苯并恶嗪在二甲基锌介导的芳香族和脂肪族末端炔烃与 1,2-二酮的对映选择性单加成反应中充当良好的手性配体。从芳香族和脂肪族 1,2-二酮开始，以高对映选择性获得相应的 α-羟基酮。具有不同电子取代基的不对称 1,2-二酮的炔基化也以高区域和对映选择性进行。该反应为合成带有手性叔炔丙醇的酮提供了一种实用的方法。
• Synthesis, antioxidant and $$\alpha $$-amylase inhibition activity of naphthalene-containing 2,4,5-trisubstituted imidazole derivatives
  作者：B Somashekara、B Thippeswamy、G R Vijayakumar

  DOI：10.1007/s12039-019-1639-0

  日期：2019.7

  benzil in the presence of ammonium acetate in acetic acid media. All newly synthesized imidazole derivatives were characterized by FT-IR, \(^1}\hbox H}\) NMR, \(^13}\hbox C}\) NMR and mass spectral analysis. Newly synthesized imidazole derivatives were screened for their in-vitro antioxidant activity by DPPH free radical scavenging assay method and \(\alpha \)-amylase inhibition activity by DNS method

  摘要使用一锅多组分反应合成了一系列含有2,4,5-三取代的咪唑衍生物（2a - 2l）的萘环。在乙酸铵存在下，在乙酸铵存在下，使用萘醛和取代的苯甲醚进行反应。所有新合成的咪唑衍生物均通过FT-IR，\（^ 1} \ hbox H} \） NMR，\（^ 13} \ hbox C} \） NMR和质谱分析进行表征。通过DPPH自由基清除测定方法筛选新合成的咪唑衍生物的体外抗氧化活性，并通过DNS方法筛选其（α）-淀粉酶抑制活性。所有化合物均表现出优异的\（\ alpha \）-淀粉酶活性在10、50和\（100 \，\ upmu} \ hbox g} / \ hbox mL} \）和化合物2d，2g和2k处表现出良好的抗氧化活性。 图形摘要使用萘醛，取代的苯甲酰胺和乙酸铵在乙酸介质中通过一锅多组分反应合成了一系列包含2,4,5-三取代的咪唑衍生物（2a - 2l）的萘环。所有化合物的结构均通过光谱法确认，并对其体外
• 邻二酮的合成方法
  申请人：深圳有为技术控股集团有限公司

  公开号：CN107556183B

  公开（公告）日：2022-05-03

  本发明涉及精细化学品新材料领域，特别涉及从简单易得的酰卤化合物在金属促进下直接缩合偶联制备1,2‑二酮类化合物的新技术。
• Dimethylzinc-Mediated Addition of Phenylacetylene to α-Diketones Catalyzed by Chiral Perhydro-1,3-benzoxazines
  作者：Rebeca Infante、Jose M. Martin-Alvarez、Celia Andrés、Javier Nieto

  DOI：10.1021/acs.orglett.7b00252

  日期：2017.4.7

  An efficient, enantioselective Me2Zn-mediated monoaddition of phenylacetylene to α-diketones in the presence of a chiral perhydro-1,3-benzoxazine ligand is described. At temperatures higher than −20 °C, a kinetic resolution of the resulting α-hydroxy ketone occurs, which greatly improves the enantioselectivity although with moderate chemical yield. The alkynylation of nonsymmetrical aromatic diketones

  描述了在手性过氢-1，3-苯并恶嗪配体的存在下，苯乙炔与α-二酮的高效，对映选择性的Me 2 Zn介导的单加成反应。在高于-20°C的温度下，发生的α-羟基酮的动力学拆分出现，尽管化学产率适中，但极大地提高了对映选择性。在芳族环上具有电子不同取代基的不对称芳族二酮的炔基化反应具有很高的区域选择性。该程序允许将α-羟基-α-炔基酮制备为高度对映体富集的材料。