苯并[b]噻吩-3-乙酸

  • 基本信息
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 海关数据
  • 结构与计算化学
  • 上游产品
  • 下游产品

苯并[b]噻吩-3-乙酸 基本信息

中文名称:
苯并[b]噻吩-3-乙酸 
中文别名:
苯并[b]噻吩-3-乙酸;
苯并噻吩-3-乙酸;
苯并[B]噻吩-3-乙酸;
2-苯并[B]噻吩-3-乙酸 
英文名称:
Benzo[b]thiophene-3-aceticacid
英文别名:
2-(1-benzothiophen-3-yl)acetic acid;
Benzo[b]thiophene-3-acetic acid;
(Benzo[b]thiophen-3-yl)acetic acid;
3-benzo[b]thienylacetic acid;
3-Benzo(b)thiopheneacetic acid;
<1>benzothien-3-ylacetic acid;
1-benzothiophen-3-yl-acetic acid;
Benzothiophene-3-acetic acid;
EINECS 214-461-2;
2-(benzo[b]thiophen-3-yl)acetic acid;
Acetic acid,3-benzo(b)thienyl 
CAS No.:
1131-09-5
分 子 式:
C10H8O2S
分 子 量:
192.24
精确分子量:
192.02500
PSA:
65.54000
MDL:
MFCD00051637
EINECS:
214-461-2
BRN:
143357
InChI:
InChI=1/C10H8O2S/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12)
风险术语:
R22; R36/37/38;
安全术语:
S26; S36/37/39;
分子结构式:
SDS:
查看

苯并[b]噻吩-3-乙酸 物化性质

密度:
1.368g/cm3
熔点:
82 °C
沸点:
378.7ºC at 760mmHg
闪点:
182.9ºC
折射率:
1.688
蒸汽压:
2.07E-06mmHg at 25°C
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,避免氧化物

其它信息:

1.       性状:晶体状粉末

2.       密度(g/mL,25):未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):82

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,12mmHg):未确定

7.       折射率(n20/D未确定

8.       闪点(ºF):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(mmHg,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:不能溶解的

苯并[b]噻吩-3-乙酸 安全信息

海关代码:
2934999090
危险类别码:
R22;R36/37/38
安全说明:
S26-S36/37/39
RTECS号:
AF4800000
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。
:
危险标志:
Xi: Irritant;

苯并[b]噻吩-3-乙酸 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
AF4800000
CHEMICAL NAME :
Acetic acid, 3-benzo(b)thienyl-
CAS REGISTRY NUMBER :
1131-09-5
BEILSTEIN REFERENCE NO. :
0143357
LAST UPDATED :
199612
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C10-H8-O2-S
MOLECULAR WEIGHT :
192.24
WISWESSER LINE NOTATION :
T56 BSJ D1VQ

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 :
1500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 8,598,1965
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
400 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JSOOAX Journal of the Chemical Society, Section C: Organic. (London, UK) No.1-24, 1966-71. For publisher information, see JCPRB4. Volume(issue)/page/year: (12),1612,1969
毒理学数据:

1、急性毒性:小鼠引入腹膜LD50400mg/kg

苯并[b]噻吩-3-乙酸 MSDS

  Material Safety Data Sheet

Section 1. Identification of the substance
    Product Name:      Benzo[b]thiophene-3-acetic acid    
    Synonyms:

Section 2. Hazards identification
    Harmful by inhalation, in contact with skin, and if swallowed.
    H302:        Harmful if swallowed    
    H319:        Causes serious eye irritation    
    P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
    and easy to do – continue rinsing

Section 3. Composition/information on ingredients.
    Ingredient name:        Benzo[b]thiophene-3-acetic acid    
    CAS number:        1131-09-5    

Section 4. First aid measures
    Skin contact:        Immediately wash skin with copious amounts of water for at least 15 minutes while removing    
    contaminated clothing and shoes. If irritation persists, seek medical attention.
    Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
    Eye contact:
    flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
    attention.
    Inhalation:        Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.    
    Ingestion:        Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.    

Section 5. Fire fighting measures
    In the event of a fire involving this material, alone or in combination with other materials, use dry
    powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
    should be worn.

Section 6. Accidental release measures
    Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
    standards.
    Respiratory precaution:        Wear approved mask/respirator    
    Hand precaution:        Wear suitable gloves/gauntlets    
    Skin protection:        Wear suitable protective clothing    
    Eye protection:        Wear suitable eye protection    
    Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
    for disposal. See section 12.
    Environmental precautions: Do not allow material to enter drains or water courses.

Section 7. Handling and storage
    Handling:        This product should be handled only by, or under the close supervision of, those properly qualified    
    in the handling and use of potentially hazardous chemicals, who should take into account the fire,
    health and chemical hazard data given on this sheet.
    Storage:        Store in closed vessels.    

Section 8. Exposure Controls / Personal protection
    Engineering Controls: Use only in a chemical fume hood.
    Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
    General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

Section 9. Physical and chemical properties
    Appearance:        Not specified    
    Boiling point:        No data    
    Melting point:        No data    
    Flash point:        No data    
    Density:        No data    
    Molecular formula:        C10H8O2S    
    Molecular weight:        192.2    

Section 10. Stability and reactivity
    Conditions to avoid: Heat, flames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, sulfur oxides.

Section 11. Toxicological information
    No data.

Section 12. Ecological information
    No data.

Section 13. Disposal consideration
    Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
    disposal authority, in accordance with national and regional regulations.

Section 14. Transportation information
    Non-harzardous for air and ground transportation.

Section 15. Regulatory information
    No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
    302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
    Title III, Section 313.


SECTION 16 - ADDITIONAL INFORMATION
N/A

苯并[b]噻吩-3-乙酸 海关数据

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%

苯并[b]噻吩-3-乙酸 分子结构与计算化学数据

分子结构数据

1、   摩尔折射率:53.59

2、   摩尔体积(m3/mol):140.4

3、   等张比容(90.2K):392.6

4、   表面张力(dyne/cm):61.0

5、   极化率10-24cm3):21.24

  

计算化学数据

1.疏水参数计算参考值(XlogP):2.4

2.氢键供体数量:1

3.氢键受体数量:3

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65.5

7.重原子数量:13

8.表面电荷:0

9.复杂度:205

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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