4-氯苯基硫脲

4-氯苯基硫脲 基本信息
CAS号 3696-23-9 分子式 C7H7ClN2S
分子量 186.66200 精确质量  186.00200
PSA  70.14000 LogP  2.76880

基本信息 展开↓

CAS号:
3696-23-9
3D弹球模型:
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分子式:
C7H7ClN2S
分子量:
186.66200
中文名称:
4-氯苯基硫脲
英文名称:
4-Chlorophenylthiourea
中文别名:
4-氯苯基硫脲;
1-(4-氯苯基)硫脲;
4-氯苯硫脲;
(4-氯苯基)硫脲
英文别名:
4-Chlorophenylthiourea;
(4-Chlorophenyl)thiourea;
N-(4-Chlorophenyl)thiourea;
(4-chlorophenyl)thiourea;
1-(4-Chlorophenyl)thiourea
精确分子量/精确质量:
186.00200
极性分子表面积/PSA:
70.14000
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:
MFCD00022168
EINECS:
223-022-4
BRN:
973258
InChI:
InChI=1/C7H7ClN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)

物化性质展开↓

密度:
1.441g/cm3
熔点:
177-181 °C
沸点:
298.7ºC at 760 mmHg
闪点:
134.5ºC
折射率:
1.727
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

安全信息展开↓

包装等级:
II
风险类别:
6.1
海关代码:
2930909090
危险类别码:
R28
安全说明:
S45-S36/37/39-S28A-S26-S1
RTECS号:
YS7175000
安全标志:
S1:保持封闭。
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
:
危险标志:
T+

合成路线查看所有的合成路线

  • 4921-83-9

    N-[(4-chlorophenyl)carbamothioyl]benzamide

  • ~97%

  • 3696-23-9

    4-氯苯基硫脲

  • 20265-96-7

    4-氯苯胺盐酸盐

  • +

  • 1147550-11-5

    1147550-11-5

  • ~95%

  • 3696-23-9

    4-氯苯基硫脲

  • 1147550-11-5

    1147550-11-5

  • +

  • 106-47-8

    对氯苯胺

  • ~82%

  • 3696-23-9

    4-氯苯基硫脲

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
YS7175000
CHEMICAL NAME :
Urea, 1-(p-chlorophenyl)-2-thio-
CAS REGISTRY NUMBER :
3696-23-9
BEILSTEIN REFERENCE NO. :
0973258
LAST UPDATED :
199712
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C7-H7-Cl-N2-S
MOLECULAR WEIGHT :
186.67
WISWESSER LINE NOTATION :
SUYZMR DG

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
15 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 90,260,1947
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
35 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JMPCAS Journal of Medicinal and Pharmaceutical Chemistry. (Washington, DC) V.1-5, 1959-62. For publisher information, see JMCMAR. Volume(issue)/page/year: 4,147,1961
毒理学数据:

急性数据:大鼠经口LD5015 mg/kg

             兔子经皮LDLo35 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: 1-(4-Chlorophenyl)-2-thiourea 98% Material Safety Data Sheet
Synonym:
CAS: 3696-23-9
Section 1 - Chemical Product   MSDS Name:1-(4-Chlorophenyl)-2-thiourea 98% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
3696-23-9 1-(4-Chlorophenyl)-2-thiourea 98% 223-022-4
Hazard Symbols: T+
Risk Phrases: 28

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Very toxic if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May be fatal if swallowed. May cause irritation of the digestive tract.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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 immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid immediately. Wash mouth out with water.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
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:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Poison room locked.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 3696-23-9: 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: Crystalline powder
Color: beige
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 177 - 181 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: Insoluble.
Specific Gravity/Density:
Molecular Formula: C7H7ClN2S
Molecular Weight: 186.67

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, carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 3696-23-9: YS7175000 LD50/LC50:
CAS# 3696-23-9: Oral, rat: LD50 = 15 mg/kg.
Carcinogenicity:
1-(4-Chlorophenyl)-2-thiourea - 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
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: II
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: II
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: II

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T+
Risk Phrases:
R 28 Very toxic if swallowed.
Safety Phrases:
S 1 Keep locked up.
S 28A After contact with skin, wash immediately with
plenty of water.
S 36/37 Wear suitable protective clothing and
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# 3696-23-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 3696-23-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 3696-23-9 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):无

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:1

5.互变异构体数量:3

6.拓扑分子极性表面积70.1

7.重原子数量:11

8.表面电荷:0

9.复杂度:143

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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