S-(4-氯苄基)氯化异硫脲

S-(4-氯苄基)氯化异硫脲 基本信息
CAS号 544-47-8 分子式 C8H10Cl2N2S
分子量 237.14900 精确质量  235.99400
PSA  75.17000 LogP  4.06870

基本信息 展开↓

CAS号:
544-47-8
3D弹球模型:
立即前往扯扯看
分子式:
C8H10Cl2N2S
分子量:
237.14900
中文名称:
S-(4-氯苄基)氯化异硫脲
英文名称:
S-(4-CHLOROBENZYL)ISOTHIOURONIUM CHLORIDE
中文别名:
S-(4-氯苄基)氯化异硫脲;
S-(4-氯苄基)氯化异硫脲,98%;
2-(4-氯苄基)-2-异硫脲 盐酸盐;
(4-氯苯基)甲基硫基甲脒盐酸盐;
(4-氯苯基)甲基硫基甲烷脒盐酸盐;
[(4-氯苯基)甲巯基]甲脒盐酸盐;
[(4-氯苄基)硫代]甲脒盐酸盐;
2-(4-氯苄基)-2-硫代伪脲盐酸盐
英文别名:
S-(4-CHLOROBENZYL)ISOTHIOURONIUM CHLORIDE;
4-chlorobenzyl carbaMiMidothioate hydrochloride;
2-(4-chlorobenzyl)-2-thiopseudoureahydrochloride;
2-(p-chlorobenzyl)isothiouronium chloride;
p-chlorobenzylpseudothiuroniumchloride;
S-(4-chloro)benzylisothiouronium chloride;
S-(4-CHLORBENZYL)-ISOTHIOHARNSTOFF HYDRO;
4-CHLOROBENZYL CARBAMIMIDOTHIOATE HCL;
S-p-chlorobenzylisothiouronium chloride;
2-(p-chlorobenzyl)-2-thio-pseudouremonohydrochloride;
S-(4-chloro-benzyl)-isothiourea,hydrochloride;
S-(4-Chlor-benzyl)-isothioharnstoff,Hydrochlorid;
S-(4-CHLOROBENZYL)-THIURONIUM CHLORIDE
精确分子量/精确质量:
235.99400
极性分子表面积/PSA:
75.17000
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:
MFCD00012584
EINECS:
208-871-0
InChI:
The Key: QAVHMIYSTFZJAU-UHFFFAOYSA-N

生产制备方法及用途展开↓

合成制备方法


暂无

用途


暂无

物化性质展开↓

熔点:
205-208ºC
沸点:
315.9ºC at 760mmHg
闪点:
144.9ºC
存储条件/存储方法:
库房低温通风干燥
稳定性相关:

按规格使用和贮存,不会发生分解,避免与氧化物接触

其它信息:

1.       性状:未确定

2.       密度(g/ cm3,25/4):未确定

3.       相对蒸汽密度(g/cm3,空气=1):未确定

4.       熔点(ºC):200-202

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,8kPa):未确定

7.       折射率: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(kPa,25ºC):未确定

12.    饱和蒸气压(kPa,55.1ºC):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
安全说明:
S24/25
安全标志:
S24/25:防止皮肤和眼睛接触。

合成路线查看所有的合成路线

  • 104-83-6

    4-氯氯苄

  • +

  • 17356-08-0

    aminothioamide

  • ~86%

  • 544-47-8

    S-(4-氯苄基)氯化异硫脲

  • 873-76-7

    4-氯苯甲醇

  • 544-47-8

    S-(4-氯苄基)氯化异硫脲

  • 17356-08-0

    aminothioamide

  • +

  • 873-76-7

    4-氯苯甲醇

  • 544-47-8

    S-(4-氯苄基)氯化异硫脲

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UM0950000
CHEMICAL NAME :
Pseudourea, 2-(p-chlorobenzyl)-2-thio-, monohydrochloride
CAS REGISTRY NUMBER :
544-47-8
LAST UPDATED :
199701
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C8-H9-Cl-N2-S.Cl-H

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1600 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AECTCV Archives of Environmental Contamination and Toxicology. (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ 070944) V.1- 1973- Volume(issue)/page/year: 14,111,1985
毒理学数据:

急性毒性:小鼠经口LDLo1600mg/kg,除致死剂量外无详细说明;

生态数据:

该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓

Name: S-(4-Chlorobenzyl)-Thiuronium Chloride 99+% Material Safety Data Sheet
Synonym: P-Chlorobenzylpseudothiuronium Chloride
CAS: 544-47-8
Section 1 - Chemical Product   MSDS Name:S-(4-Chlorobenzyl)-Thiuronium Chloride 99+% Material Safety Data Sheet
Synonym:P-Chlorobenzylpseudothiuronium Chloride

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
544-47-8 Carbamimidothioic Acid, (4-Chloropheny 99+ 208-871-0
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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. 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.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate 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:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
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# 544-47-8: 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: white
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 205 - 207 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H10Cl2N2S
Molecular Weight: 237.15

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide, hydrogen sulfide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 544-47-8: UM0950000 LD50/LC50:
Not available.
Carcinogenicity:
Carbamimidothioic Acid, (4-Chlorophenyl)methylester, Monohyd - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 544-47-8: No information available.
Canada
CAS# 544-47-8 is listed on Canada's NDSL List.
CAS# 544-47-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 544-47-8 is listed on the TSCA inventory.


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↓

分子结构数据


暂无

计算化学数据


1、   疏水参数计算参考值(XlogP):2.3

2、   氢键供体数量:2

3、   氢键受体数量:1

4、   可旋转化学键数量:3

5、   互变异构体数量:2

6、   拓扑分子极性表面积(TPSA):51.6

7、   重原子数量:12

8、   表面电荷:1

9、   复杂度:150

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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