5,7,12,14-并五苯四酮

5,7,12,14-并五苯四酮 基本信息
CAS号 23912-79-0 分子式 C22H10O4
分子量 338.31200 精确质量 　338.05800
PSA 　68.28000 LogP 　2.61580
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目录
基本信息 物化性质 安全信息 合成路线 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：
23912-79-0
3D弹球模型：
立即前往扯扯看
分子式：
C22H10O4
分子量：
338.31200
中文名称：
5,7,12,14-并五苯四酮
英文名称：
pentacene-5,7,12,14-tetrone
中文别名：
5,7,12,14-并五苯四酮;
DTPA Dianhydride;
N,N-bis[2-(2,6-dioxomorpholin-4-yl)ethyl]glycine;
diethylenetriamine-pentaacetic acid dianhydride;
ethyl 2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetate;
Cinepazet;
Tert-Butyl 2-Bromo-2-Methylpropanoate;
T-Butyl 2-Bromoisobutylate;
T-Butyl 2-Bromoisobutyrate;
2-BOC-2-Bromopropane;
2-Bromo-2-METHYL-PROPIONIC ACID TERT-Butyl ESTER;
Tert-Butyl-2-bromoisobutyrat;
tert-butyl-α-bromoisobutyrate;
2-bromo butyl isobutyrate;
2-bromoisobutyric acid t-butyl ester;
Tert-butyl α-Bromoisobutyrate;
Tert-butyl-alpha-bromoisobutyrate;
Tert-butyl Bromoisobutyrate;
Tert-butyl alpha-bromoisobutyrate;
Anti-diphenylglyoxime;
Hydroxydaunorubicin hydrochloride (hydrochloride salt);
Rubex;
Rubex (hydrochloride salt);
(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-a;
Adriamycin;
Ficam Z;
Ficam ulv' ul;
Fisons NC 6897;
Garvox;
HSDB 3918;
Methylcarbamic acid 2,3-(isopropylidenedioxy)phenyl ester;
Multamat;
Multimet;
NC6897;
Niomil;
OMS-1394;
Rotate;
Seedox
英文别名：
pentacene-5,7,12,14-tetrone;
(Naphtho-2'.3':2.3-anthracen)-dichinon-(9.10,1'.4');
5,14:7,12-pentacenediquinone;
Pentacen-5,7,12,14-tetraon;
5,7,12,14-pentacenetetraone;
pentacene-5,7,12,14-tetraone;
5,7,12,14-Pentacenetetrone;
Pentacendichinon-(5.14,7.12)
精确分子量/精确质量：
338.05800
极性分子表面积/PSA：
68.28000
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/C22H10O4/c23-19-11-5-1-2-6-12(11)20(24)16-10-18-17(9-15(16)19)21(25)13-7-3-4-8-14(13)22(18)26/h1-10H

物化性质展开↓

密度：
1.479g/cm3
熔点：
400ºC
沸点：
597.4ºC at 760mmHg
闪点：
266.3ºC
折射率：
1.727
蒸汽压：
3.11E-14mmHg at 25°C
存储条件/存储方法：

保持贮藏器密封

放入紧密的贮藏器内，储存在阴凉，干燥的地方

稳定性相关：

如果遵照规格使用和储存则不会分解

避免接触氧化物

其它信息：

1.       性状：粉末

2.       密度（g/mL,25/4℃）：未确定

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：400

5.       沸点（ºC,常压）：未确定

6.       沸点（ºC,5.2kPa）：未确定

7.       折射率：未确定

8.       闪点（ºC）：未确定

9.       比旋光度（º）：未确定

10.    自燃点或引燃温度（ºC）：未确定

11.    蒸气压（kpa,20ºC）：未确定

12.    饱和蒸气压（kPa,60ºC）：未确定

13.    燃烧热（KJ/mol）：未确定

14.    临界温度（ºC）：未确定

15.    临界压力（KPa）：未确定

16.    油水（辛醇/水）分配系数的对数值：未确定

17.    爆炸上限（%,V/V）：未确定

18.    爆炸下限（%,V/V）：未确定

19.    溶解性：未确定

安全信息展开↓

海关代码：
2914190090
危险类别码：
36/37/38
安全说明：
26-36/37/39
安全标志：
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
:

合成路线查看所有的合成路线

  • 58-27-5

    甲萘醌

  • →

    ~16%

  • 23912-79-0

    5,7,12,14-并五苯四酮

  • 76433-34-6

    5,7,12,14-tetrahydropentacene

  • +

  • 64-19-7

    乙酸

  • →

  • 23912-79-0

    5,7,12,14-并五苯四酮

  • +

  • 3029-32-1

    6,13-五并苯醌

  • 20244-36-4

    20244-36-4

  • +

  • 7705-08-0

    无水三氯化铁

  • →

  • 23912-79-0

    5,7,12,14-并五苯四酮

  • +

  • 3029-32-1

    6,13-五并苯醌

毒理性展开↓

毒理学数据：

在眼睛上面：刺激的影响。

在皮肤上面：刺激皮肤和粘膜。

生态数据：

对水是稍微危害的，若无政府许可，勿将材料排入周围环境

MSDS 展开↓

Section I.Chemical Product and Company Identification
    Chemical Name 5,7,12,14-Pentacenetetrone
    Portland OR
    Synonym        5,7,12,14-Pentacenetetrone (CA INDEX NAME)    
    Chemical Formula        C22H10O4    
    23912-79-0
    CAS Number
Section II.        Composition and Information on Ingredients    
    Toxicology Data
    Chemical Name        CAS Number Percent (%)        TLV/PEL    
    5,7,12,14-Pentacenetetrone        23912-79-0        Min. 99.0 Not available.        Not available.    
    (HPLC)
Section III. Hazards Identification
    Acute Health Effects        Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system. Inflammation of the    
    eye is characterized by redness, watering, and itching. Skin inflammation is characterized by itching, scaling, reddening, or,
    occasionally, blistering.
    Follow safe industrial hygiene practices and always 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).
    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
    5,7,12,14-Pentacenetetrone
Section VI.        Accidental Release Measures    
    Spill Cleanup        Irritating material.    
    Use a shovel to put the material into a convenient waste disposal container. Consult federal, state, and/or local authorities for
    Instructions
    assistance on disposal.
Section VII. Handling and Storage
    Handling and Storage        IRRITANT. Keep away from heat. Mechanical exhaust required. When not in use, tightly seal the container and store in a    
    dry, cool place. Avoid excessive heat and light. Do not breathe dust.
    Information
    Always store away from incompatible compounds such as oxidizing agents.
Section VIII. Exposure Controls/Personal Protection
    Use process enclosures, local exhaust ventilation, or other engineering controls to keep airborne levels below recommended
    Engineering Controls
    exposure limits. If user operations generate dust, fume or mist, use ventilation to keep exposure to airborne contaminants
    below the exposure limit.
    Splash goggles. Lab coat. Dust 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
    Solid. (Crystal, small lump. White -        Solubility    
    Physical state @ 20°C        Not available.    
    greyish yellow.)
    Not available.
    Specific Gravity
    Molecular Weight        338.32        Partition Coefficient        Not available.    
    Not available.        Not applicable.    
    Boiling Point        Vapor Pressure    
    Melting Point        400°C (752°F)        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
    Not available.
    RTECS Number
    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.
    Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system. Inflammation of the eye
    Acute Toxic Effects
    is characterized by redness, watering, and itching. Skin inflammation is characterized by itching, scaling, reddening, or,
    occasionally, blistering.
    Follow safe industrial hygiene practices and always wear proper protective equipment when handling this compound.
Section XII.        Ecological Information    
    Ecotoxicity        Not available.    
    Environmental Fate        Not available.    
    Continued on Next Page
    5,7,12,14-Pentacenetetrone
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 available.    
    (Canada)
    EINECS Number (EEC)        Not available.    
    EEC Risk Statements        R36/37/38- Irritating to eyes, respiratory system and skin.    

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2914190090

概述：
2914190090 其他不含其他含氧基的无环酮。监管条件:无。增值税率:17.0%。退税率:9.0%。最惠国关税:5.5%。普通关税:30.0%
申报要素：
品名, 成分含量, 用途, 丙酮报明包装
摘要/Summary：
2914190090 other acyclic ketones without other oxygen function。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。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：91.08

2、   摩尔体积（m3/mol）：228.6

3、   等张比容（90.2K）：664.3

4、   表面张力（dyne/cm）：71.1

5、   极化率（10-24cm3）：36.10

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:0

5.互变异构体数量:无

6.拓扑分子极性表面积68.3

7.重原子数量:26

8.表面电荷:0

9.复杂度:566

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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