4,6-二苯基噻吩[3,4-D]-1,3-二氧代-2-酮-5,5-二氧化物

4,6-二苯基噻吩[3,4-D]-1,3-二氧代-2-酮-5,5-二氧化物 基本信息
CAS号 54714-11-3 分子式 C17H10O5S
分子量 326.32300 精确质量  326.02500
PSA  85.87000 LogP  2.05500

基本信息 展开↓

CAS号:
54714-11-3
3D弹球模型:
立即前往扯扯看
分子式:
C17H10O5S
分子量:
326.32300
中文名称:
4,6-二苯基噻吩[3,4-D]-1,3-二氧代-2-酮-5,5-二氧化物
英文名称:
4,6-Diphenylthieno[3,4-d]-1,3-dioxol-2-one 5,5-Dioxide
中文别名:
4,6-二苯基噻吩[3,4-D]-1,3-二氧代-2-酮-5,5-二氧化物;
4,6-二苯基噻吩[3,4-d]-1,3-二氧-2-酮-5,5-二氧;
4,6-二苯基噻吩[3,4-d]-1,3-二氧代-2-酮-5,5-二氧化物
英文别名:
4,6-Diphenylthieno[3,4-d]-1,3-dioxol-2-one 5,5-Dioxide;
4,6-DIPHENYLTHIENO[3,4-D]-1,3-DIOXOL-2-ONE 5,5-DIOXIDE
精确分子量/精确质量:
326.02500
极性分子表面积/PSA:
85.87000
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。
贝尔斯坦号/MDL:
MFCD00040564
EINECS:
259-301-2
PubChem:
24861359
BRN:
1396884
InChI:
InChI=1/C17H10O5S/c18-17-21-13-14(22-17)16(12-9-5-2-6-10-12)23(19,20)15(13)11-7-3-1-4-8-11/h1-10H

物化性质展开↓

密度:
1.55 g/cm3
熔点:
270-275°C
沸点:
543.6ºC at 760 mmHg
闪点:
282.6ºC
折射率:
1.71
存储条件/存储方法:

保持贮藏器密封、储存在阴凉、干燥的地方,确保工作间有良好的通风或排气装置

稳定性相关:

如果遵照规格使用和储存则不会分解,未有已知危险反应

        

其它信息:

1.       性状:固体

2.       密度(g/mL,20ºC):未确定

3.       相对蒸汽密度(g/mL,空气=1): 未确定

4.       熔点(ºC):270-275

5.       沸点(ºC):未确定

6.       沸点(ºC0.1mm hg):未确定

7.       折射率:未确定

8.       闪点(°C):未确定

9.       比旋光度(ºC):未确定

10.    自燃点或引燃温度(ºC): 未确定

11.    蒸气压(kPa,25ºC):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:
2932999099
危险类别码:
R36/37/38
安全说明:
S26-S36-S37/39
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。
S36:穿戴合适的防护服装。
:
危险标志:
Xi: Irritant;

合成路线查看所有的合成路线

  • 75-44-5

    光气

  • +

  • 54714-10-2

    2,5-二苯基-3-氧代-4-羟基-2,3-二氢噻吩-1,1-二氧化物

  • 54714-11-3

    4,6-二苯基噻吩[3,4-D]-1,3-二氧代-2-酮-5,5-二氧化物

毒理性展开↓

生态数据:

对水是稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统,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
    4,6-Diphenylthieno[3,4-d]-1,3-dioxol-2-one
    5,5-Dioxide
    Portland OR
    Synonym
    Not available.
    Chemical Formula
    C 17 H 10 O 5 S
    CAS Number
    54714-11-3
    (International)

Section II.        Composition and Information on Ingredients    
    Toxicology Data
    Chemical Name        CAS Number Percent (%)        TLV/PEL    
    4,6-Diphenylthieno[3,4-d]-1,3-dioxol-2-one        54714-11-3        ----------        Not available.        Not available.    
    5,5-Dioxide

Section III.        Hazards Identification    
    Acute Health Effects
    Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system . Inflam m ation of
    the eye is characterized by redness, w atering, and itching. Skin inflam m ation is characterized by itching, scaling,
    reddening, or, occasionally, blistering. Follow safe industrial hygiene practices and alw ays w ear 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.
    There is no know n effect from chronic exposure to this product.        Repeated or prolonged exposure to this com pound is    
    not known to aggravate existing medical conditions.

Section IV.        First Aid Measures    
    Eye Contact
    C heck for and rem ove any contact lenses. D O N O T use an eye ointm ent. Flush eyes w ith running w ater for a m inim um
    of 15 m inutes, occasionally lifting the upper and low er eyelids. Seek m edical attention. Treat sym ptom atically and
    supportively.
    Skin Contact
    A fter contact w ith skin, w ash im m ediately w ith plen ty of w ater. G ently and thoroughly w ash the contam inated skin w ith
    running w ater and non-abrasive soap. Be particularly careful to clean folds, crevices, creases and groin. C over the
    irritated skin w ith an em ollient. Seek m edical attention. Treat sym ptom atically and supportively. W ash any
    contaminated clothing before reusing.
    Inhalation
    If the victim is not breathing, perform artificial respiration. Loosen tight clothing such as a collar, tie, belt or w aistband.
    If breathing is difficult, oxygen can be administered. Seek medical attention. Treat symptomatically and supportively.
    Ingestion
    D O N O T induce vom iting. Loosen tight clothing such as a collar, tie, belt, or w aistband. If the victim is not breathing,
    adm inister artificial respiration. Exam ine the lips and m outh to ascertain w hether the tissues are dam aged, a possible
    indication that the toxic m aterial w as ingested; th e absence of such signs, how ever, is not conclusive. Seek im m ediate
    medical attention and, if possible, show the chemical label. Treat symptomatically and supportively.

Section V.        Fire and Explosion Data    
    Auto-Ignition
    Flammability        Not available.    
    Combustible.
    Flash Points        Flammable Limits    
    Not available.
    Not available.
    Combustion Products
    These products are toxic carbon oxides (CO, CO        2), sulfur oxides (SO        x ).    
    Fire Hazards
    No specific information is available regarding the flammability of this compound in the presence of various materials.
    Explosion Hazards
    Risks of explosion of the product in presence of mechanical impact: Not available.
    Risks of explosion of the product in presence of static discharge: Not available.
    No additional information is available regarding the risks of explosion.
    Fire Fighting Media
    SMALL FIRE: Use DRY chemicals, CO        2, water spray or foam.    
    and Instructions        LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.    
    Continued on Next Page
    D22pp        4,6-Diphenylthieno[3,4-d]-1,3-dioxol-2-one    
    5,5-Dioxide

Section VI.        Accidental Release Measures    
    Spill Cleanup
    Irritating material.
    Instructions        In case of a spill and/or a leak, alw ays shut off any sources of ignition, ventilate the area, and exercise caution. U se a    
    shovel to put the m aterial into a convenient w aste disposal container. Finish cleaning the spill by rinsing any
    contam inated surfaces w ith copious am ounts of w ater. C onsult federal, state, and/or local authorities for assistance on
    disposal.

Section VII.        Handling and Storage    
    Handling and Storage
    IRRITA N T. K eep aw ay from heat and sources of ignition. M echanical exhaust required. W hen not in use, tightly seal the
    container and store in a dry, cool place. A void excessive heat and light. D O N O T ingest. D O N O T breathe dust. In case
    Information
    of insufficient ventilation, w ear suitable respiratory equipm ent. If ingested, seek m edical advice im m ediately and show
    the container or the label. Treat symptomatically and supportively. Avoid contact with skin and eyes.
    Always store away from incompatible compounds such as oxidizing agents, metals, acids.

Section VIII.        Exposure Controls/Personal Protection    
    Engineering Controls
    U se process enclosures, local exhaust ventilation, or other engineering controls to keep airborne levels below
    recom m ended exposure lim its. If user operations generate dust, fum e or m ist, use ventilation to keep exposure to
    airborne contaminants below the exposure limit.
    Personal Protection
    Splash goggles. Lab coat.        D ust respirator. Boots. G loves. A M SH A /N IO SH approved respirator m ust be used to avoid    
    inhalation of the product.        Suggested protective clothing m ight not be sufficient; consult a specialist BEFO RE handling    
    this product.
    Exposure Limits
    Not available.

Section IX.        Physical and Chemical Properties    
    Physical state @ 20°C        Solubility    
    Yellow powder.
    Not available.
    Specific Gravity
    Not available.
    Molecular Weight        Partition Coefficient    
    326.33        Not available.    
    Boiling Point        Vapor Pressure    
    Not available.        Not available.    
    Melting Point        Vapor Density    
    230 to 290°C (446 to 554°F)        Not available.    
    Refractive Index        Volatility    
    Not available.        Not available.    
    Critical Temperature        Odor    
    Not available.        Not available.    
    Viscosity        Taste    
    Not available.        Not available.    

Section X.        Stability and Reactivity Data    
    Stability

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

Section XI.        Toxicological Information    
    RTECS Number
    Not available.
    Routes of Exposure        Eye contact. Inhalation. Ingestion. Skin contact.    
    Toxicity Data
    Not available.
    Chronic Toxic Effects        CARCINOGENIC EFFECTS : Not available.    
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY : Not available.
    There is no know n effect from chronic exposure to this product.        Repeated or prolonged exposure to this com pound is    
    not known to aggravate existing medical conditions.
    Acute Toxic Effects
    Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system . Inflam m ation of
    the eye is characterized by redness, w atering, and itching. Skin inflam m ation is characterized by itching, scaling,
    reddening, or, occasionally, blistering. Follow safe industrial hygiene practices and alw ays w ear proper protective
    equipment when handling this compound.
    Continued on Next Page
    4,6-Diphenylthieno[3,4-d]-1,3-dioxol-2-one
    5,5-Dioxide

Section XII.        Ecological Information    
    Ecotoxicity
    Not available.
    Environmental Fate
    Not available.

Section XIII.        Disposal Considerations    
    Waste Disposal
    Recycle to process, if possible. C onsult your local or regional authorities. You m ay be able to dissolve or m ix m aterial
    w ith a com bustible solvent and burn in a chem ical incinerator equipped w ith an afterburner and scrubber system .
    Observe all federal, state, and local regulations when disposing of this substance.

Section XIV.        Transport Information    
    DOT Classification
    Not a DOT controlled material (United States).
    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        T h is p r o d u c t is NOT o n t h e E P A T o x ic S u b s t a n c e s C o n t r o l A c t (T S C A ) in v e n t o r y . T h e f o llo w in g n o t ic e s a r e r e q u ir e d b y 4 0    
    (EPA)        CFR 720.36 (C) for those products not on the inventory list:    
    (i) These products are supplied solely for use in research and developm ent 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 determ ined. A ny inform ation that is or becom es available w ill
    be supplied on an MSDS sheet.
    WHMIS Classification
    WHMIS CLASS D-2A: Material causing other toxic effects (VERY TOXIC).
    (Canada)
    EINECS Number (EEC) 259-301-2
    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:2932999099

概述:
2932999099. 其他仅含氧杂原子的杂环化合物. 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:
2932999099. other heterocyclic compounds with oxygen hetero-atom(s) only. 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↓

计算化学数据


1.疏水参数计算参考值(XlogP):2.7

2.氢键供体数量:0

3.氢键受体数量:5

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积78

7.重原子数量:23

8.表面电荷:0

9.复杂度:631

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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