5-氯苯并噻酚-3-乙酸

5-氯苯并噻酚-3-乙酸 基本信息
CAS号 17266-30-7 分子式 C10H7ClO2S
分子量 226.67900 精确质量  225.98600
PSA  65.54000 LogP  3.18180

基本信息 展开↓

CAS号:
17266-30-7
3D弹球模型:
立即前往扯扯看
分子式:
C10H7ClO2S
分子量:
226.67900
中文名称:
5-氯苯并噻酚-3-乙酸
英文名称:
5-CHLOROBENZO[B]THIOPHENE-3-ACETIC ACID
中文别名:
5-氯苯并噻酚-3-乙酸;
5-氯苯并[b]噻吩-3-乙酸
英文别名:
5-CHLOROBENZO[B]THIOPHENE-3-ACETIC ACID;
2-(5-chloro-1-benzothiophen-3-yl)acetic acid;
5-Chlorothianaphthene-3-acetic acid;
5-Chlorobenzo[b]thiophene-3-acetic acid
精确分子量/精确质量:
225.98600
极性分子表面积/PSA:
65.54000
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:
MFCD00052308
EINECS:
000-000-0
BRN:
1244795
InChI:
The Key: QQKKTOPRRGBBCT-UHFFFAOYSA-N

物化性质展开↓

密度:
1.487 g/cm3
熔点:
148-150°C
沸点:
410.6ºC at 760 mmHg
闪点:
202.1ºC
折射率:
1.693
蒸汽压:
1.77E-07mmHg at 25°C
存储条件/存储方法:

常温密闭避光,通风干燥

稳定性相关:

常温常压下稳定

避免的物料:氧化物

其它信息:

1.       性状:不确定

2.       密度(g/mL,25/4):不确定

3.       相对蒸汽密度(g/mL,空气=1):不确定

4.       熔点(ºC):148-150

5.       沸点(ºC,常压):不确定

6.       沸点(ºC, 5.2kPa):不确定

7.       折射率:不确定

8.       闪点(ºC):不确定

9.       比旋光度(º):不确定

10.    自燃点或引燃温度(ºC):不确定

11.    蒸气压(kPa,25ºC):不确定

12.    饱和蒸气压(kPa,60ºC):不确定

13.    燃烧热(KJ/mol):不确定

14.    临界温度(ºC):不确定

15.    临界压力(KPa):不确定

16.    油水(辛醇/水)分配系数的对数值:不确定

17.    爆炸上限(%,V/V):不确定

18.    爆炸下限(%,V/V):不确定

19.    溶解性:不确定

安全信息展开↓

海关代码:
2934999090
危险类别码:
R36/37/38
安全说明:
S26-S36
RTECS号:
DL8895000
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

  • 23799-60-2

    5-氯苯并噻酚-3-乙腈

  • 17266-30-7

    5-氯苯并噻酚-3-乙酸

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DL8895000
CHEMICAL NAME :
Benzo(b)thiophene-3-acetic acid, 5-chloro-
CAS REGISTRY NUMBER :
17266-30-7
BEILSTEIN REFERENCE NO. :
1244795
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C10-H7-Cl-O2-S
MOLECULAR WEIGHT :
226.68

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>512 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:

急性毒性:小鼠腹腔LD50>512 mg/kg

生态数据:

通常对水是不危害的,若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: 2-(5-Chlorobenzo[b]thiophen-3-yl)acetic acid 97% Material Safety Data Sheet
Synonym:
CAS: 17266-30-7
Section 1 - Chemical Product   MSDS Name:2-(5-Chlorobenzo[b]thiophen-3-yl)acetic acid 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
17266-30-7 2-(5-Chlorobenzo[b]thiophen-3-yl)aceti 97% unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 17266-30-7: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: beige
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 148 - 150 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H7ClO2S
Molecular Weight: 227

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 17266-30-7: DL8895000 LD50/LC50:
Not available.
Carcinogenicity:
2-(5-Chlorobenzo[b]thiophen-3-yl)acetic acid - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
 

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 17266-30-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 17266-30-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 17266-30-7 is not listed on the TSCA inventory.
It is for research and development use only.


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:58.48

2、   摩尔体积(m3/mol):152.4

3、   等张比容(90.2K):428.5

4、   表面张力(dyne/cm):62.4

5、   极化率10-24cm3):23.18

计算化学数据


1.疏水参数计算参考值(XlogP):3

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:14

8.表面电荷:0

9.复杂度:234

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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