硫代色满-4-酮

硫代色满-4-酮 基本信息
CAS号 3528-17-4 分子式 C9H8OS
分子量 164.22400 精确质量  164.03000
PSA  42.37000 LogP  2.36510

基本信息 展开↓

CAS号:
3528-17-4
3D弹球模型:
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分子式:
C9H8OS
分子量:
164.22400
中文名称:
硫代色满-4-酮
英文名称:
2,3-dihydrothiochromen-4-one
中文别名:
硫代色满-4-酮;
硫代色满4-酮
英文别名:
2,3-dihydrothiochromen-4-one;
3,4-dihydro-2H-1-benzothiopyran-4-one;
3,4-dihydro-2H-1-benzothiin-4-one;
2,3-dihydro-4H-1-benzothiopyran-4-one;
Thiochroman-4-one;
4H-1-Benzothiopyran-4-one,2,3-dihydro;
2H,3H-benzo[e]thian-4-one;
4H-1-Benzothiopyran-4-one,3-dihydro;
4-Thiochromanone
精确分子量/精确质量:
164.03000
极性分子表面积/PSA:
42.37000
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:
MFCD00006882
EINECS:
222-548-1
PubChem:
24847485
InChI:
InChI=1/C9H6OS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H

物化性质展开↓

密度:
1.241 g/cm3
熔点:
28-30ºC(lit.)
沸点:
293.7ºC at 760 mmHg
闪点:
154.9ºC
折射率:
n20/D 1.6395(lit.)
其它信息:

1.       性状:橙色物质

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):28-30

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,5.2kPa):154

7.       折射率:n20/D1.6395

8.       闪点(ºC):>110

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↓

海关代码:
2932999099
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

  • 40316-60-7

    THIOCHROMAN-4-OL

  • ~95%

  • 3528-17-4

    硫代色满-4-酮

  • 93622-03-8

    93622-03-8

  • ~91%

  • 3528-17-4

    硫代色满-4-酮

  • 5219-65-8

    3-苯硫基丙酸

  • ~79%

  • 3528-17-4

    硫代色满-4-酮

化学图谱

  1. 硫代色满4-酮红外图谱(IR1)

  2. 硫代色满4-酮质谱(MS)

  3. 硫代色满4-酮核磁图(13CNMR)

  4. 硫代色满4-酮核磁图(1HNMR)

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MSDS 展开↓

Name: Thiochroman-4-one 97% Material Safety Data Sheet
Synonym:
CAS: 3528-17-4
Section 1 - Chemical Product   MSDS Name:Thiochroman-4-one 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
3528-17-4 THIOCHROMAN-4-ONE, 97% 222-548-1
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Not available.
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:
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.
Skin:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
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.
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:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Sweep up, then place into a suitable container for disposal.

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 general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits.
Exposure Limits CAS# 3528-17-4: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves and clothing to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Wear a NIOSH/MSHA or European Standard EN 149 approved full-facepiece airline respirator in the positive pressure mode with emergency escape provisions.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: colorless - brown
Odor: stench
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 154 deg C @ 12.00mmHg
Freezing/Melting Point: 28.00 - 30.00 deg C
Autoignition Temperature: Not available.
Flash Point: > 112 deg C (> 233.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C9H8OS
Molecular Weight: 164.22

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.
Hazardous Decomposition Products:
Carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 3528-17-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
THIOCHROMAN-4-ONE, 97% - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 3528-17-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 3528-17-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 3528-17-4 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:2932999099

概述:
2932999099. 其他仅含氧杂原子的杂环化合物. 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:
2932999099. other heterocyclic compounds with oxygen hetero-atom(s) only. 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:46.71

2、   摩尔体积(m3/mol):132.2

3、   等张比容(90.2K):350.1

4、   表面张力(dyne/cm):49.1

5、   极化率10-24cm3):18.52

计算化学数据


1.疏水参数计算参考值(XlogP):1.9

2.氢键供体数量:0

3.氢键受体数量:2

4.可旋转化学键数量:0

5.互变异构体数量:2

6.拓扑分子极性表面积42.4

7.重原子数量:11

8.表面电荷:0

9.复杂度:167

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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