(4-氯苯基硫酚)乙酸

(4-氯苯基硫酚)乙酸 基本信息
CAS号 3405-88-7 分子式 C8H7ClO2S
分子量 202.65800 精确质量 　201.98600
PSA 　62.60000 LogP 　2.51670
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
3405-88-7
3D弹球模型：
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分子式：
C8H7ClO2S
分子量：
202.65800
中文名称：
(4-氯苯基硫酚)乙酸
英文名称：
2-(4-chlorophenyl)sulfanylacetic acid
中文别名：
(4-氯苯基硫酚)乙酸;
(4-氯苯基硫)乙酸;
(4-氯苯基硫代)乙酸
英文别名：
2-(4-chlorophenyl)sulfanylacetic acid;
(4-Chlorophenylthio)acetic acid;
(4-CHLORO-PHENYLSULFANYL)-ACETIC ACID;
2-((4-Chlorophenyl)thio)acetic acid;
p-Chlorophenylmercaptoacetic acid
精确分子量/精确质量：
201.98600
极性分子表面积/PSA：
62.60000
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：
MFCD00021762
BRN：
1871569
InChI：
InChI=1/C8H7ClO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)/p-1

物化性质展开↓

外观与性状：
白色至灰白色结晶粉末或大块
密度：
1.41g/cm3
熔点：
104-107 °C(lit.)
沸点：
348.4ºC at 760mmHg
闪点：
164.5ºC
存储条件/存储方法：

常温， 避光，通风干燥处，密封保存

稳定性相关：

常温常压下稳定

其它信息：

1.       性状：白色或奶油色晶体状粉末

2.       密度（g/mL,25/4℃）：未确定

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：104-107

5.       沸点（ºC,常压）：未确定

6.       沸点（ºC,5.2kPa）：未确定

7.       折射率：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（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↓

WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R36/37/38
安全说明：
S26-S36
RTECS号：
AG1075000
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

  • 79-11-8

    氯乙酸

  • +

  • 106-54-7

    4-氯苯硫酚

  • →

    ~97%

  • 3405-88-7

    (4-氯苯基硫酚)乙酸

  • 52377-68-1

    ethyl 2-(4-chlorophenyl)sulfanylacetate

  • →

    ~89%

  • 3405-88-7

    (4-氯苯基硫酚)乙酸

  • 109-72-8

    正丁基锂

  • +

  • 60-29-7

    乙醚

  • +

  • 123-09-1

    4-氯茴香硫醚

  • →

  • 3405-88-7

    (4-氯苯基硫酚)乙酸

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
AG1075000
CHEMICAL NAME :
Acetic acid, ((p-chlorophenyl)thio)-
CAS REGISTRY NUMBER :
3405-88-7
BEILSTEIN REFERENCE NO. :
1871569
LAST UPDATED :
199612
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C8-H7-Cl-O2-S
MOLECULAR WEIGHT :
202.66
WISWESSER LINE NOTATION :
QV1SR DG

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1 gm/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity)
REFERENCE :
85GLAQ "A Survey of Antimalarial Drugs, 1941-1945," Wiselogle, F.Y., 2 vols., Ann Arbor, MI, J.W. Edwards, 1946 Volume(issue)/page/year: 1,237,1946
TYPE OF TEST :
LD - Lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
>400 mg/kg
TOXIC EFFECTS :
Behavioral - sleep Gastrointestinal - hypermotility, diarrhea Gastrointestinal - nausea or vomiting
REFERENCE :
85GLAQ "A Survey of Antimalarial Drugs, 1941-1945," Wiselogle, F.Y., 2 vols., Ann Arbor, MI, J.W. Edwards, 1946 Volume(issue)/page/year: 1,237,1946 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
1500 mg/kg/5D-I
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Related to Chronic Data - death
REFERENCE :
85GLAQ "A Survey of Antimalarial Drugs, 1941-1945," Wiselogle, F.Y., 2 vols., Ann Arbor, MI, J.W. Edwards, 1946 Volume(issue)/page/year: 1,237,1946
毒理学数据：

1、急性毒性：

小鼠口经LDLo： 1 mg/kg；

狗静脉LD： >400mg/kg；

2、其他多剂量毒性数据：

狗口经TDLo： 1500 mg/kg/5D-I。

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: (4-Chlorophenylthio)Acetic Acid Material Safety Data Sheet
Synonym: p-Chlorophenylmercaptoacetic Aci
CAS: 3405-88-7
Section 1 - Chemical Product   MSDS Name:(4-Chlorophenylthio)Acetic Acid Material Safety Data Sheet
Synonym:p-Chlorophenylmercaptoacetic Aci
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
3405-88-7 (4-Chlorophenylthio)Acetic Acid ca. 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. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.
Section 4 - FIRST AID MEASURES
  Eyes: Immediately 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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. 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. Do NOT use mouth-to-mouth resuscitation.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Runoff from fire control or dilution water may cause pollution.
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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
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# 3405-88-7: 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: stench
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 104 - 107 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: C8H7ClO2S
Molecular Weight: 202.5608
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Will not occur.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 3405-88-7: AG1075000 LD50/LC50:
Not available.
Carcinogenicity:
(4-Chlorophenylthio)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
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: 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# 3405-88-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 3405-88-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 3405-88-7 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

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：50.50

2、   摩尔体积（m3/mol）：142.8

3、   等张比容（90.2K）：395.4

4、   表面张力（dyne/cm）：58.7

5、   极化率（10-24cm3）：20.02

计算化学数据

1.疏水参数计算参考值（XlogP）:无

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:3

5.互变异构体数量:无

6.拓扑分子极性表面积62.6

7.重原子数量:12

8.表面电荷:0

9.复杂度:155

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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