草酸二苯酯

草酸二苯酯 基本信息
CAS号 3155-16-6 分子式 C14H10O4
分子量 242.22700 精确质量 　242.05800
PSA 　52.60000 LogP 　2.19760
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目录
基本信息 物化性质 安全信息 合成路线 化学图谱 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
3155-16-6
3D弹球模型：
立即前往扯扯看
分子式：
C14H10O4
分子量：
242.22700
中文名称：
草酸二苯酯
英文名称：
diphenyl oxalate
中文别名：
草酸二苯酯;
NSC 12472;
Benzenebutanoic acid, 4-methoxy-gamma-oxo-;
4-(4-methoxyphenyl)-4-oxobutanoic acid;
4-(4-methoxyphenyl)-4-oxobutanoate;
3-(4-Methoxybenzoyl)propionic acid;
Vanadyl 2,4-pentanedionate;
Vanadium(IV)-oxy acetylacetonate;
Bis(2,4-pentanedionato) vanadium(IV) oxide;
Vanadium iv oxide bis(2,4-pentanedionate);
pentane-2,4-dione-oxovanadium (2:1);
(1-methyl-3-oxoniumylidene-butylidene)oxonium;
oxovanadium;
oxovanadium(2+) bis[(2Z)-4-oxopent-2-en-2-olate];
Vanadyl acetylacetonate;
Vanadyl(IV)-acetylacetonate;
[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonic acid;
[(1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonic acid;
[(1S)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonic acid;
[(1R,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonate;
[(1S,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonate;
(1S)-(+)-Camphor-10-sulfonic acid;
D(+)-10-Camphorsulfonic acid;
S-(2-aminoethyl) hydrogen sulfurothioate;
sodium S-(2-aminoethyl) sulfurothioate;
2-(sulfosulfanyl)ethanamini
英文别名：
diphenyl oxalate;
Diphenyl ethanedioate;
Diphenyl-oxalat;
cyalume;
Ethanedioic acid,diphenyl ester;
Oxalsaeure-diphenylester;
Oxalic Acid Diphenyl Ester;
OXALIC ACID DIPHENYL ESTER
精确分子量/精确质量：
242.05800
极性分子表面积/PSA：
52.60000
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：
InChI=1/C14H10O4/c15-13(17-11-7-3-1-4-8-11)14(16)18-12-9-5-2-6-10-12/h1-10H

物化性质展开↓

密度：
1.257g/cm3
熔点：
136ºC
沸点：
336.7ºC at 760mmHg
闪点：
147.5ºC
折射率：
1.577
存储条件/存储方法：

 密闭于阴凉干燥环境中

稳定性相关：

遵照规定使用和储存则不会分解。

其它信息：

1.       气相标准燃烧热(焓)(kJ·mol-1)：-6501.0

2.       气相标准声称热(焓)( kJ·mol-1) ：-437.2

3.       液相标准燃烧热(焓)(kJ·mol-1)：-6430.0

4.       熔点（ºC）：136

5.       液相标准声称热(焓)( kJ·mol-1)：-508.3

6.       晶相相标准燃烧热(焓)(kJ·mol-1)：-6398.6

7.       晶相标准声称热(焓)( kJ·mol-1)：-539.7

8.       闪点（ºC）：无可用

9.       比旋光度（º）：无可用

10.    自燃点或引燃温度（ºC）：无可用

11.    蒸气压（kPa,25ºC）：无可用

12.    饱和蒸气压（kPa,60ºC）：无可用

13.    燃烧热（KJ/mol）：无可用

14.    临界温度（ºC）：无可用

15.    临界压力（KPa）：无可用

16.    油水（辛醇/水）分配系数的对数值：无可用

17.    爆炸上限（%,V/V）：无可用

18.    爆炸下限（%,V/V）：无可用

19.    溶解性：无可用

安全信息展开↓

海关代码：
2917119000
危险类别码：
22-36/37/38
安全说明：
36/37/39
安全标志：
:

合成路线查看所有的合成路线

  • 79-37-8

    草酰氯

  • +

  • 108-95-2

    苯酚

  • →

    ~68%

  • 3155-16-6

    草酸二苯酯

  • 51719-70-1

    (Chlorformyl)ameisensaeurephenylester

  • +

  • 108-95-2

    苯酚

  • →

    ~58%

  • 3155-16-6

    草酸二苯酯

  • 148705-17-3

    diisopropenyl oxalate

  • +

  • 108-95-2

    苯酚

  • →

    ~40%

  • 3155-16-6

    草酸二苯酯

化学图谱

  1. 草酸二苯酯核磁图(1HNMR)

  2. 草酸二苯酯核磁图(13CNMR)

  3. 草酸二苯酯质谱(MS)

  4. 草酸二苯酯红外图谱(IR2)

  5. 草酸二苯酯红外图谱(IR1)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
RO2880000
CHEMICAL NAME :
Oxalic acid, diphenyl ester
CAS REGISTRY NUMBER :
3155-16-6
BEILSTEIN REFERENCE NO. :
1881259
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C14-H10-O4
MOLECULAR WEIGHT :
242.24
WISWESSER LINE NOTATION :
ROVVOR

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
YKKZAJ Yakugaku Zasshi. Journal of Pharmacy. (Nippon Yakugakkai, 2-12-15 Shibuya, Shibuya-ku, Tokyo 150, Japan) No.1- 1881- Volume(issue)/page/year: 89,1179,1969
生态数据：

该物质对环境可能有危害，对水体应给予特别注意。

MSDS 展开↓

  Diphenyl Oxalate      Revision number: 5    
  SAFETY DATA SHEET
Section 1. IDENTIFICATION
  Product name:        Diphenyl Oxalate    
    
  Revision number:        5    
Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
  Acute toxicity (Oral)        Category 4    
    Not classified
  ENVIRONMENTAL HAZARDS
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
  Signal word        Warning    
  Hazard statements        Harmful if swallowed    
  Precautionary statements:
  [Prevention]        Do not eat, drink or smoke when using this product.    
    Wash hands thoroughly after handling.
    IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell.
  [Response]
    Rinse mouth.
    Dispose of contents/container through a waste management company authorized by
  [Disposal]
    the local government.
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Components:        Diphenyl Oxalate    
  Percent:        >98.0%(GC)    
  CAS Number:        3155-16-6    
  Synonyms:        Oxalic Acid Diphenyl Ester    
  Chemical Formula:        C14H10O4    
Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.    
    Get medical advice/attention if you feel unwell.
  Skin contact:        Remove/Take off immediately all contaminated clothing. Rinse skin with    
    water/shower. If skin irritation or rash occurs: Get medical advice/attention.
  Diphenyl Oxalate
Section 4. FIRST AID MEASURES
  Eye contact:        Rinse cautiously with water for several minutes. Remove contact lenses, if present    
    and easy to do. Continue rinsing. If eye irritation persists: Get medical
    advice/attention.
  Ingestion:        Call a POISON CENTER or doctor/physician if you feel unwell. Rinse mouth.    
  Protection of first-aiders:        A rescuer should wear personal protective equipment, such as rubber gloves and air-    
    tight goggles.
Section 5. FIRE-FIGHTING MEASURES
    Dry chemical, foam, water spray, carbon dioxide.
  Suitable extinguishing
  media:
  Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
    method according to the surrounding situation is used. Uninvolved persons should
    evacuate to a safe place. In case of fire in the surroundings: Remove movable
    containers if safe to do so.
  Special protective        When extinguishing fire, be sure to wear personal protective equipment.    
  equipment for firefighters:
Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions,        Use personal protective equipment. Keep people away from and upwind of spill/leak.    
  protective equipment and Entry to non-involved personnel should be controlled around the leakage area by
  emergency procedures: roping off, etc.
  Environmental precautions: Prevent product from entering drains.
  Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it.
  containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with
  up: appropriate laws and regulations.
Section 7. HANDLING AND STORAGE
  Precautions for safe handling
  Technical measures:        Handling is performed in a well ventilated place. Wear suitable protective equipment.    
    Prevent dispersion of dust. Wash hands and face thoroughly after handling.
    Use a local exhaust if dust or aerosol will be generated.
  Advice on safe handling: Avoid contact with skin, eyes and clothing.
  Conditions for safe storage, including any
  incompatibilities
  Storage conditions:        Keep container tightly closed. Store in a cool and dark place.    
    Store away from incompatible materials such as oxidizing agents.
  Packaging material:        Comply with laws.    
Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
  Engineering controls:        Install a closed system or local exhaust as possible so that workers should not be    
    exposed directly. Also install safety shower and eye bath.
  Personal protective equipment
  Respiratory protection: Dust respirator. Follow local and national regulations.
  Hand protection:        Protective gloves.    
  Eye protection:        Safety glasses. A face-shield, if the situation requires.    
  Skin and body protection: Protective clothing. Protective boots, if the situation requires.
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
    Solid
  Physical state (20°C):
  Form:        Crystal- Powder    
  Colour:        White - Pale reddish yellow    
    No data available
  Odour:
  pH: No data available
  Melting point/freezing point:136°C
  Boiling point/range:        No data available    
    No data available
  Flash point:
  Diphenyl Oxalate
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Flammability or explosive
  limits:
  Lower:        No data available    
  Upper:        No data available    
  Relative density:        No data available    
  Solubility(ies):
  [Water]        Insoluble    
  [Other solvents]
  Soluble:        Acetone    
Section 10. STABILITY AND REACTIVITY
  Chemical stability:        Stable under proper conditions.    
  Possibility of hazardous No special reactivity has been reported.
  reactions:
  Incompatible materials: Oxidizing agents
  Hazardous decomposition Carbon monoxide, Carbon dioxide
  products:
Section 11. TOXICOLOGICAL INFORMATION
  Acute Toxicity:        orl-mus LD50:1 g/kg    
  Skin corrosion/irritation: No data available
  Serious eye        No data available    
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
  IARC =        No data available    
    No data available
  NTP =
  Reproductive toxicity:        No data available    
    RO2880000
  RTECS Number:
Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
  Fish:        No data available    
  Crustacea:        No data available    
  Algae:        No data available    
  Persistence / degradability: No data available
  Bioaccumulative        No data available    
  potential(BCF):
  Mobility in soil
  Log Pow:        No data available    
  Soil adsorption (Koc):        No data available    
  Henry's Law        No data available    
  constant(PaM3/mol):
Section 13. DISPOSAL CONSIDERATIONS
    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 14. TRANSPORT INFORMATION
  Hazards Class:        Does not correspond to the classification standard of the United Nations    
  UN-No:        Not listed    
  Diphenyl Oxalate
Section 15. REGULATORY INFORMATION
  Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
  and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
    loading and unloading were prescribed.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2917119000

概述：
2917119000 其他草酸盐和酯。监管条件:无。增值税率:17.0%。退税率:9.0%。最惠国关税:6.5%。普通关税:30.0%
申报要素：
品名, 成分含量, 用途, 对苯二甲酸请注明4-CBA值, 对苯二甲酸请注明P-TL酸值, 对苯二甲酸请注明色度, 对苯二甲酸请注明水分
摘要/Summary：
2917119000 oxalic acid salts and esters VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

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：63.87

2、   摩尔体积（cm3/mol）：192.5

3、   等张比容（90.2K）：505.8

4、   表面张力（dyne/cm）：47.6

5、   极化率（10-24cm3）：25.32

计算化学数据

1、   疏水参数计算参考值（XlogP）：3.5

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：5

5、   拓扑分子极性表面积（TPSA）：52.6

6、   重原子数量：18

7、   表面电荷：0

8、   复杂度：258

9、   同位素原子数量：0

10、   确定原子立构中心数量：0

11、   不确定原子立构中心数量：0

12、   确定化学键立构中心数量：0

13、   不确定化学键立构中心数量：0

14、   共价键单元数量：1

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