2-(3,4-二甲氧基苯基硫代)乙酸

2-(3,4-二甲氧基苯基硫代)乙酸 基本信息
CAS号 95735-63-0 分子式 C10H12O4S
分子量 228.26500 精确质量  228.04600
PSA  81.06000 LogP  1.88050

基本信息 展开↓

CAS号:
95735-63-0
分子式:
C10H12O4S
分子量:
228.26500
中文名称:
2-(3,4-二甲氧基苯基硫代)乙酸
英文名称:
2-(3,4-DIMETHOXYPHENYLTHIO)ACETIC ACID
中文别名:
2-(3,4-二甲氧基苯基硫代)乙酸;
2-(3,4-二甲氧基硫苯)醋酸;
(3,4-二甲氧基苯基硫代)乙酸
英文别名:
2-(3,4-DIMETHOXYPHENYLTHIO)ACETIC ACID;
(3,4-Dimethoxyphenylthio)acetic acid;
(3,4-dimethoxy-phenylsulfanyl)-acetic acid;
(3,4-Dimethoxy-phenylmercapto)-essigsaeure
精确分子量/精确质量:
228.04600
极性分子表面积/PSA:
81.06000
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:
MFCD00052112
InChI:
InChI=1/C10H12O4S/c1-13-8-4-3-7(5-9(8)14-2)15-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)/p-1

物化性质展开↓

密度:
1.29g/cm3
熔点:
99-104 °C
沸点:
376.4ºC at 760mmHg
闪点:
181.4ºC
存储条件/存储方法:

密封储存,储存于阴凉、干燥的库房。远离氧化剂。

稳定性相关:

常温常压下稳定,避免与强氧化剂,碱接触。

其它信息:

1.      性状:浅黄色结晶性粉末

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):101-103

5.      沸点(ºC,常压):未确定

6.      沸点(ºC2mmHg):未确定

7.      折射率(n20/D):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(mmHg,20ºC):未确定

12.   饱和蒸气压(kPa,25ºC):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:
2930909090
危险类别码:
R36/37/38
安全说明:
S37/39-S26
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;

合成路线查看所有的合成路线

  • 700-96-9

    3,4-二甲氧基苯硫酚

  • +

  • 105-36-2

    溴代乙酸乙酯

  • 95735-63-0

    2-(3,4-二甲氧基苯基硫代)乙酸

  • 6315-89-5

    3,4-二甲氧基苯胺

  • 95735-63-0

    2-(3,4-二甲氧基苯基硫代)乙酸

  • 700-96-9

    3,4-二甲氧基苯硫酚

  • +

  • 3926-62-3

    一氯醋酸钠

  • 95735-63-0

    2-(3,4-二甲氧基苯基硫代)乙酸

毒理性展开↓

生态数据:

对水稍微危害,避免未稀释或大量的产品接触地下水、水道或污水系统。

若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: 2-(3 4-Dimethoxyphenylthio)acetic acid Material Safety Data Sheet
Synonym:
CAS: 95735-63-0
Section 1 - Chemical Product   MSDS Name:2-(3 4-Dimethoxyphenylthio)acetic acid Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
95735-63-0 2-(3,4-Dimethoxyphenylthio)acetic acid 100 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. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Avoid breathing dust.
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# 95735-63-0: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 101 - 103 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: C10H12O4S
Molecular Weight: 228.27

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Dust generation, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, bases.
Hazardous Decomposition Products:
Sulfur dioxide, carbon monoxide, carbon dioxide, sulfuric acid.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 95735-63-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-(3,4-Dimethoxyphenylthio)acetic acid - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
  Other No information available.

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

Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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# 95735-63-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 95735-63-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 95735-63-0 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:2930909090

概述:
2930909090. 其他有机硫化合物. 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:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

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):2.8

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:4

5、   互变异构体数量:

6、   拓扑分子极性表面积(TPSA):58.6

7、   重原子数量:15

8、   表面电荷:-1

9、   复杂度:204

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
  • 700-96-9

    3,4-二甲氧基苯硫酚

  • 3926-62-3

    一氯醋酸钠

  • 6315-89-5

    3,4-二甲氧基苯胺

  • 105-36-2

    溴代乙酸乙酯

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