(4-甲氧基苯基)甲基苯基碳酸酯 | 31558-46-0

• 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-甲氧基苯基)甲基苯基碳酸酯
• 英文名称: 4-methoxybenzyl phenyl carbonate
• 英文别名: p-Methoxybenzyl-phenyl-carbonat；p-Methoxybenzyl phenyl carbonate；(4-methoxyphenyl)methyl phenyl carbonate
• CAS: 31558-46-0
• 化学式: C₁₅H₁₄O₄
• 分子量: 258.274
• InChiKey: RMDRWXNFPZIFDS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  19
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  44.8
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2920909090

SDS

---

Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : p-Methoxybenzyl phenyl carbonate
CAS-No. : 31558-46-0
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

---

Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
Serious eye damage (Category 1)
Skin sensitization (Category 1)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Risk of serious damage to eyes. May cause sensitization by skin contact.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Danger
Hazard statement(s)
H317 May cause an allergic skin reaction.
H318 Causes serious eye damage.
Precautionary statement(s)
P280 Wear protective gloves/ eye protection/ face protection.
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)
R41 Risk of serious damage to eyes.
R43 May cause sensitization by skin contact.
S-phrase(s)
S26 In case of contact with eyes, rinse immediately with plenty of water and
seek medical advice.
S36/39 Wear suitable protective clothing and eye/face protection.
Other hazards - none

---

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C15H14O4
Molecular Weight : 258,27 g/mol
Component Concentration
p-Methoxybenzyl phenyl carbonate
CAS-No. 31558-46-0 -
EC-No. 250-699-3

---

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

---

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
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.

---

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.
Store under inert gas. Moisture sensitive.
Specific end uses
no data available

---

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
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 N100 (US) or type P3 (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).

---

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: 31 - 33 °C
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- log Pow: 3,497
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

---

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
Oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

---

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
May cause allergic skin 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
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation May be harmful if inhaled. May cause respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be harmful if absorbed through skin. May cause skin irritation.
Eyes Causes eye burns.
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

---

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

---

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

---

---

SECTION 15 - REGULATORY INFORMATION
N/A

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  (4-甲氧基苯基)甲基苯基碳酸酯 在 magnesium oxide 、 一水合肼 、 溶剂黄146 、 sodium nitrite 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 2.0h， 生成 p-methoxybenzyloxycarbonyl-Asp-OH
  参考文献：
  名称：

  Weygand,F.; Hunger,K., Chemische Berichte, 1962, vol. 95, p. 1 - 6

  摘要：

  DOI：
• 作为产物：
  描述：

  氯甲酸苯酯 、 4-甲氧基苄醇 在 吡啶 作用下， 生成 (4-甲氧基苯基)甲基苯基碳酸酯
  参考文献：
  名称：

  Preparation of Substituted Anisylic Phenyl Ethers

  摘要：

  研究表明，苯甲酸苯甲酯在热分解时生成相应的苯甲醚。该方法涉及使用六甲基磷酰胺或甲苯作为溶剂，将苯甲酸苯甲酯加热至其分解温度。通过这种看似通用且简单的方法，成功地制备了十三种苯甲醚，产率在良好到优秀之间。

  DOI：

  10.1139/v71-150

文献信息

• Palladium-Catalyzed Decarboxylative Carbonylative Transformation of Benzyl Aryl Carbonates: Direct Synthesis of Aryl 2-Arylacetates
  作者：Jian-Xing Xu、Xiao-Feng Wu

  DOI：10.1021/acs.orglett.8b02631

  日期：2018.9.21

  A procedure on palladium-catalyzed decarboxylative alkoxycarbonylation of carbonates for the synthesis of aryl 2-arylacetates has been developed. A broad range of aryl 2-arylacetates were obtained in good yields under mild conditions under a carbon monoxide atmosphere. Interestingly, other alcohols can be added as nucleophiles as well, and the corresponding esters were also obtained in good yields

  已经开发了钯催化碳酸酯的脱羧烷氧基羰基化反应以合成芳基2-芳基乙酸酯的方法。在温和的条件下，在一氧化碳气氛下，以良好的收率获得了广泛的2-芳基乙酸芳基酯。有趣的是，也可以添加其他醇作为亲核试剂，并且也以高收率获得了相应的酯。
• Benzyl Protection of Phenols under Neutral Conditions: Palladium-Catalyzed Benzylations of Phenols
  作者：Ryoichi Kuwano、Hiroki Kusano

  DOI：10.1021/ol800548t

  日期：2008.5.1

  Benzyl protection of phenols under neutral conditions was achieved by using a Pd(eta3-C3H5)Cp-DPEphos catalyst. The palladium catalyst efficiently converted aryl benzyl carbonates into benzyl-protected phenols through the decarboxylative etherification. Alternatively, the nucleophilic substitution of benzyl methyl carbonates with phenols proceeded in the presence of the catalyst, yielding aryl benzyl

  通过使用Pd（eta3-C3H5）Cp-DPEphos催化剂在中性条件下实现苯酚的苄基保护。钯催化剂通过脱羧醚化将芳基碳酸苄酯有效地转化为苄基保护的酚。或者，在催化剂的存在下用苯酚进行碳酸苄基甲基酯的亲核取代，得到芳基苄基醚。
• Activation of Benzyl Aryl Carbonates: The Role of Cation−π Interactions
  作者：Golipalli Ramana Reddy、Anusha S. Avadhani、Sridhar Rajaram

  DOI：10.1021/acs.joc.6b00441

  日期：2016.5.20

  aryl carbonates can react with a nucleophile to yield an activated electrophile and an aryloxide anion. Previously, we had utilized this in the synthesis of α-nitro esters from nitroalkanes. To further understand the process of activation of these carbonates by nucleophiles, we have performed kinetic studies on the hydrolysis of carbonates using nucleophiles. Rate constants for the hydrolysis were obtained

  碳酸苄基芳基酯可与亲核试剂反应生成活化的亲电试剂和芳氧基阴离子。以前，我们已将其用于由硝基烷烃合成α-硝基酯。为了进一步了解亲核试剂活化这些碳酸盐的过程，我们进行了使用亲核试剂水解碳酸盐的动力学研究。在DABCO作为亲核试剂的拟一级反应条件下，获得了水解速率常数。碳酸异丁基苯酯与碳酸苄基苯酯水解速率常数的比较表明，苄基的存在导致水解速率加快了16倍。这表明用于碳酸盐活化的过渡态通过阳离子-π相互作用得以稳定。各种芳环的速率常数的比较表明，苄基上的供电子取代基加速了水解速率。还使用DMAP作为亲核试剂进行了研究，并给出了结果。我们的研究表明，稳定的碳酸盐可以使用亲核试剂进行活化。由酸酐产生的活化的酰基已用于几种对映选择性反应中。我们的研究表明，碳酸盐可以是酸酐的稳定替代品。由酸酐产生的活化的酰基已用于几种对映选择性反应中。我们的研究表明，碳酸盐可以是酸酐的稳定替代品。由酸酐产生的活化的酰基已
• Substituted thienoimidazole derivatives, pharmaceutical compositions
  申请人：Hoechst Aktiengesellschaft

  公开号：US04845118A1

  公开（公告）日：1989-07-04

  The invention relates to compounds of the formula ##STR1## in which A represents ##STR2## T denotes --S--, --SO-- or --SO.sub.2 --, and R.sup.1 to R.sup.9 have the meanings given in the description, to a process for their preparation, to pharmaceutical compositions containing them, and to their use as inhibitors of gastric acid secretion.

  这项发明涉及以下公式的化合物：其中A代表，T代表--S--，--SO--或--SO.sub.2--，R.sup.1至R.sup.9具有描述中给出的含义，以及它们的制备方法，包含它们的药物组合物，以及它们作为胃酸分泌抑制剂的用途。
• New benzopyran compounds with pharmacological activity
  申请人：J. URIACH & CIA. S.A.

  公开号：EP0488301A1

  公开（公告）日：1992-06-03

  The present invention relates to new benzopyranes having the formula I: wherein: R¹ and R² represent, among others, hydrogen, halogen, cyano, C₁₋₄ alkyl, C₁₋₄ alkoxy; R³ is hydrogen or C₁₋₄ alkyl, and R⁴ is C₁₋₄ alkyl, or R³ and R⁴ together form a C₂₋₅ polymethylene chain; R⁵ represents hydroxyl or acetoxy and R⁶ is hydrogen, or R⁵ together with R⁶ form a carbonyl group and R⁷ is hydrogen, or R⁵ and R⁶ together form a bond; R⁷ is hydrogen or C₁₋₆ alkyl; R⁸ is a totally saturated C₅-C₆ cyclic or heterocyclic group selected from cyclopentyl, cyclohexyl, pyrrolidinyl, piperidinyl, piperazinyl, imidazolinyl, pyrazolidinyl, isothiazolidinyl, isoxazolidinyl, thiazolidinyl, oxazolidinyl or morpholinyl, which may be optionally substituted by one or two R⁹ groups; R⁹ is hydroxyl, oxo, C₁₋₆ alkyl, C₁₋₆ alkylcarbonyl, C₁₋₆ alkoxycarbonyl, C₁₋₆ alkoxycarbonylmethyl C₁₋₆ alkylaminocarbonyl, R¹⁰-oxycarbonyl or R¹⁰-(C₁₋₄)alkoxycarbonyl, wherein R¹⁰ is an optionally substituted aryl or heteroaryl group. The invention also relates to a procedure for their preparation and to pharmaceutical compositions containing them. These compounds are antihypertensive and bronchodilator agents.

  本发明涉及具有以下公式I的新苯并吡喃类化合物：其中：R¹和R²代表氢、卤素、氰基、C₁₋₄烷基、C₁₋₄烷氧基等；R³为氢或C₁₋₄烷基，R⁴为C₁₋₄烷基，或R³和R⁴共同形成一个C₂₋₅聚亚甲基链；R⁵代表羟基或乙酰氧基，R⁶为氢，或R⁵和R⁶共同形成一个羰基基团，R⁷为氢，或R⁵和R⁶共同形成一个键；R⁷为氢或C₁₋₆烷基；R⁸为完全饱和的C₅-C₆环状或杂环状基团，选自环戊基、环己基、吡咯烷基、哌啶基、哌嗪基、咪唑啉基、吡唑啉基、异噻唑啉基、异噁唑啉基、噻唑啉基、噁唑啉基或吗啡啉基，可以选择地由一或两个R⁹基团取代；R⁹为羟基、氧代、C₁₋₆烷基、C₁₋₆烷基羰基、C₁₋₆烷氧基羰基甲基、C₁₋₆烷基氨基羰基、R¹⁰-氧代羰基或R¹⁰-(C₁₋₄)烷氧基羰基，其中R¹⁰为可选择地取代的芳基或杂芳基。本发明还涉及它们的制备方法和含有它们的药物组合物。这些化合物是抗高血压和支气管扩张剂。

表征谱图