5-氯苯并[B]噻吩-3-羧酸

5-氯苯并[B]噻吩-3-羧酸 基本信息
CAS号 16361-24-3 分子式 C9H5ClO2S
分子量 212.65300 精确质量  211.97000
PSA  65.54000 LogP  3.25290

基本信息 展开↓

CAS号:
16361-24-3
3D弹球模型:
立即前往扯扯看
分子式:
C9H5ClO2S
分子量:
212.65300
中文名称:
5-氯苯并[B]噻吩-3-羧酸
英文名称:
5-chloro-1-benzothiophene-3-carboxylic acid
中文别名:
5-氯苯并[B]噻吩-3-羧酸;
5-氯苯并噻吩-3-甲酸
英文别名:
5-chloro-1-benzothiophene-3-carboxylic acid;
5-chlorobenzo[b]thiophen-3-carboxylic acid;
5-Chlorbenzothiophen-3-carbonsaeure;
5-chlorobenzothiophene-3-carboxylic acid;
5-Chloro-benzo[b]thiophene-3-carboxylic acid
精确分子量/精确质量:
211.97000
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:
MFCD00052301
InChI:
InChI=1/C9H5ClO2S/c10-5-1-2-8-6(3-5)7(4-13-8)9(11)12/h1-4H,(H,11,12)

物化性质展开↓

密度:
1.546g/cm3
熔点:
286ºC
沸点:
408.6ºC at 760mmHg
闪点:
200.9ºC
折射率:
1.719
蒸汽压:
2.08E-07mmHg at 25°C
其它信息:

1.熔点(760mmHg,ºC):282-285

安全信息展开↓

海关代码:
2934999090
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

  • 16296-68-7

    5-氯-1-苯并噻吩-3-甲醛

  • ~55%

  • 16361-24-3

    5-氯苯并[B]噻吩-3-羧酸

MSDS 展开↓

Name: 5-Chloro-benzo[b]thiophene-3-carboxylic acid Material Safety Data Sheet
Synonym:
CAS: 16361-24-3
Section 1 - Chemical Product   MSDS Name:5-Chloro-benzo[b]thiophene-3-carboxylic acid Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
16361-24-3 5-Chloro-benzo[b]thiophene-3-carboxyli 95+% unlisted
Hazard Symbols: XN
Risk Phrases: 22 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful if swallowed. Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Causes respiratory tract irritation.
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:

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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 16361-24-3: 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: Powder
Color: White
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 282 - 285 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: C9H5ClO2S
Molecular Weight: 212.66

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases, amines.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 16361-24-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Chloro-benzo[b]thiophene-3-carboxylic acid - Not listed by ACGIH, IARC, or NTP.

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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 22 Harmful if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 22 Do not breathe dust.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 16361-24-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 16361-24-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 16361-24-3 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:54.30

2、 摩尔体积(cm3/mol):137.5

3、 等张比容(90.2K):392.2

4、 表面张力(dyne/cm):66.2

5、 极化率(10-24cm3):21.52

计算化学数据


1.疏水参数计算参考值(XlogP):3.1

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:1

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:222

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

上下游相关产品

上游产品

更多
  • 16296-68-7

    5-氯-1-苯并噻吩-3-甲醛

立即下载安装“化学加”APP
专业、功能强大,随时调用更加方便