2-(5,5-二甲基-1,3,2-二氧硼杂烷-2-基)苯甲酸乙酯

2-(5,5-二甲基-1,3,2-二氧硼杂烷-2-基)苯甲酸乙酯 基本信息
CAS号 346656-34-6 分子式 C14H19BO4
分子量 262.10900 精确质量  262.13800
PSA  44.76000 LogP  1.63150

基本信息 展开↓

CAS号:
346656-34-6
3D弹球模型:
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分子式:
C14H19BO4
分子量:
262.10900
中文名称:
2-(5,5-二甲基-1,3,2-二氧硼杂烷-2-基)苯甲酸乙酯
英文名称:
ethyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate
中文别名:
2-(5,5-二甲基-1,3,2-二氧硼杂烷-2-基)苯甲酸乙酯;
2-(5,5-二甲基-1,3,2-二氧杂环己硼-2-基)苯甲酸乙酯
英文别名:
ethyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate;
2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzoic Acid Ethyl Ester;
Ethyl 2-(5,5-DiMethyl-1,3,2-dioxaborinan-2-yl)benzoate;
2-(2-Ethoxycarbonylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane
精确分子量/精确质量:
262.13800
极性分子表面积/PSA:
44.76000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
InChI:
The Key: GZHASWCTAWNFFW-UHFFFAOYSA-N

物化性质展开↓

密度:
1.09g/cm3
沸点:
384.8ºC at 760 mmHg
闪点:
186.5ºC
折射率:
1.499
存储条件/存储方法:

保存方法:冰箱内

安全信息展开↓

海关代码:
2934999090

合成路线查看所有的合成路线

  • 93-89-0

    安息香酸乙酯

  • 346656-34-6

    2-(5,5-二甲基-1,3,2-二氧硼杂烷-2-基)苯甲酸乙酯

MSDS 展开↓


Section I.Chemical Product and Company Identification
    Chemical Name Ethyl 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzoate
    Portland OR
    Synonym        Benzoic acid, 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-,    
    ethyl ester (CA INDEX NAME);
    2-(2-Carbethoxyphenyl)-5,5-dimethyl-1,3,2-dioxaborinane;
    2-(2-Ethoxycarbonylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane;
    2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzoic Acid
    Ethyl Ester
    Chemical Formula        C14H19BO4    
    346656-34-6
    CAS Number

Section II.        Composition and Information on Ingredients    
    Chemical Name        CAS Number Percent (%)        TLV/PEL        Toxicology Data    
    Ethyl 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzoate 346656-34-6 Min. 98.0 (T) Not available.        Not available.    

Section III. Hazards Identification
    Acute Health Effects        No specific information is available in our data base regarding the toxic effects of this material for humans. However,    
    exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
    inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling
    this compound.
    Chronic Health Effects        CARCINOGENIC EFFECTS : Not available.    
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    Repeated or prolonged exposure to this compound is not known to aggravate existing medical conditions.

Section IV.        First Aid Measures    
    Eye Contact        Check for and remove any contact lenses. In case of contact, immediately flush eyes with plenty of water for at least 15    
    minutes. Get medical attention.
    Skin Contact        In case of contact, immediately flush skin with plenty of water. Remove contaminated clothing and shoes. Wash clothing    
    before reuse. Thoroughly clean shoes before reuse. Get medical attention.
    If the victim is not breathing, perform mouth-to-mouth resuscitation. Loosen tight clothing such as a collar, tie, belt or
    Inhalation
    waistband. If breathing is difficult, oxygen can be administered. Seek medical attention if respiration problems do not
    improve.
    INDUCE VOMITING by sticking finger in throat. Lower the head so that the vomit will not reenter the mouth and throat.
    Ingestion
    Loosen tight clothing such as a collar, tie, belt or waistband. If the victim is not breathing, perform mouth-to-mouth
    resuscitation. Examine the lips and mouth to ascertain whether the tissues are damaged, a possible indication that the toxic
    material was ingested; the absence of such signs, however, is not conclusive.

Section V.        Fire and Explosion Data    
    Not available.
    May be combustible at high temperature.        Auto-Ignition    
    Flammability
    Flash Points        Flammable Limits        Not available.    
    Not available.
    These products are toxic carbon oxides (CO, CO2). Borates.
    Combustion Products
    Fire Hazards
    Not available.
    Risks of explosion of the product in presence of mechanical impact: Not available.
    Explosion Hazards
    Risks of explosion of the product in presence of static discharge: Not available.
    Fire Fighting Media
    SMALL FIRE: Use DRY chemical powder.
    LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.
    and Instructions
    Consult with local fire authorities before attempting large scale fire-fighting operations.
    Continued on Next Page
    Ethyl 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzoate

Section VI.        Accidental Release Measures    
    Spill Cleanup        Heat sensitive material.    
    Absorb with an inert material and put the spilled material in an appropriate waste disposal. Finish cleaning the spill by rinsing
    Instructions
    any contaminated surfaces with copious amounts of water. Consult federal, state, and/or local authorities for assistance on
    disposal.

Section VII. Handling and Storage
    HEAT SENSITIVE. REFRIGERATE.
    Handling and Storage
    Keep away from heat. Mechanical exhaust required. When not in use, tightly seal the container and store in a dry, cool
    Information
    place. Avoid excessive heat and light. Do not breathe gas/fumes/ vapor/spray.
    Always store away from incompatible compounds such as oxidizing agents.

Section VIII. Exposure Controls/Personal Protection
    Provide exhaust ventilation or other engineering controls to keep the airborne concentrations of vapors below their respective
    Engineering Controls
    threshold limit value. Ensure that eyewash station and safety shower is proximal to the work-station location.
    Splash goggles. Lab coat. Vapor respirator. Boots. Gloves. Suggested protective clothing might not be sufficient; consult a
    Personal Protection
    specialist BEFORE handling this product. Be sure to use a MSHA/NIOSH approved respirator or equivalent.
    Exposure Limits        Not available.    

Section IX. Physical and Chemical Properties
    Liquid. (Clear. Pale yellow - reddish        Solubility    
    Physical state @ 20°C        Not available.    
    yellow.)
    Not available.
    Specific Gravity
    Molecular Weight        262.11        Partition Coefficient        Not available.    
    Boiling Point        Not available.        Not available.    
    Vapor Pressure
    Melting Point        Not available.        Vapor Density        Not available.    
    Not available.        Not available.    
    Refractive Index        Volatility    
    Critical Temperature        Not available.        Odor        Not available.    
    Not available.        Not available.    
    Viscosity        Taste    

Section X.        Stability and Reactivity Data    

This material is stable if stored under proper conditions. (See Section VII for instructions)
    Stability
    Conditions of Instability        Avoid excessive heat and light.    
    Incompatibilities        Reactive with oxidizing agents.    

Section XI. Toxicological Information
    RTECS Number        Not available.    
    Eye Contact. Ingestion. Inhalation.
    Routes of Exposure
    Not available.
    Toxicity Data
    CARCINOGENIC EFFECTS : Not available.
    Chronic Toxic Effects
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    Repeated or prolonged exposure to this compound is not known to aggravate existing medical conditions.
    No specific information is available in our data base regarding the toxic effects of this material for humans. However,
    Acute Toxic Effects
    exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
    inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling this
    compound.

Section XII.        Ecological Information    
    Ecotoxicity        Not available.    
    Environmental Fate        Not available.    
    Continued on Next Page
    Ethyl 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzoate

Section XIII. Disposal Considerations
    Waste Disposal        Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material with a    
    combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all
    federal, state and local regulations when disposing of the substance.

Section XIV. Transport Information
    Not a DOT controlled material (United States).
    DOT Classification
    PIN Number        Not applicable.    
    Proper Shipping Name        Not applicable.    
    Packing Group (PG)        Not applicable.    
    DOT Pictograms

Section XV. Other Regulatory Information and Pictograms
    TSCA Chemical Inventory        This product is NOT on the EPA Toxic Substances Control Act (TSCA) inventory. The following notices are required by 40    
    CFR 720.36 (C) for those products not on the inventory list:
    (EPA)
    (i) These products are supplied solely for use in research and development by or under the supervision of a technically
    qualified individual as defined in 40 CFR 720.0 et sec.
    (ii) The health risks of these products have not been fully determined. Any information that is or becomes available will be
    supplied on an MSDS sheet.
    WHMIS Classification        Not controlled under WHMIS (Canada).    
    (Canada)
    EINECS Number (EEC)        Not available.    
    EEC Risk Statements        Not available.    


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2934999090

概述:
2934999090. 其他杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

分子结构与计算化学数据展开↓

分子结构数据


1、  摩尔折射率:70.56

2、  摩尔体积(cm3/mol):240.2

3、  等张比容(90.2K):589.4

4、  表面张力(dyne/cm):36.2

5、  极化率(10-24cm3):27.97

计算化学数据


1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:0

3.氢键受体数量:4

4.可旋转化学键数量:4

5.互变异构体数量:无

6.拓扑分子极性表面积44.8

7.重原子数量:19

8.表面电荷:0

9.复杂度:309

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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