4-(1,3-二硫戊环)苯酚

4-(1,3-二硫戊环)苯酚 基本信息
CAS号 22068-49-1 分子式 C9H10OS2
分子量 198.30500 精确质量 　198.01700
PSA 　70.83000 LogP 　2.87080
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
22068-49-1
3D弹球模型：
立即前往扯扯看
分子式：
C9H10OS2
分子量：
198.30500
中文名称：
4-(1,3-二硫戊环)苯酚
英文名称：
4-(1,3-DITHIOLAN-2-YL)PHENOL
中文别名：
4-(1,3-二硫戊环)苯酚;
4-(1,3-二硫烷-2-基)苯酚
英文别名：
4-(1,3-DITHIOLAN-2-YL)PHENOL;
p-(1,3-Dithiolan-2-yl)phenol;
4-hydroxyphenyl-1,3-dithiolane;
1,3-Dithiolane,2-(4-hydroxyphenyl);
Phenol,p-(1,3-dithiolan-2-yl);
4-[1,3]dithiolan-2-yl-phenol;
2-(4-hydroxyphenyl)-1,3-dithiolane
精确分子量/精确质量：
198.01700
极性分子表面积/PSA：
70.83000
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：
MFCD00068127
InChI：
The Key: LTNPCGWCUVDEEY-UHFFFAOYSA-N

生产制备方法及用途展开↓

合成制备方法


用途


物化性质展开↓

密度：
1.319g/cm3
熔点：
114 °C
沸点：
376.4ºC at 760mmHg
闪点：
183ºC
折射率：
1.675
蒸汽压：
3.35E-06mmHg at 25°C
存储条件/存储方法：

保持贮藏器密封

放入紧密的贮藏器内，储存在阴凉，干燥的地方

稳定性相关：

如果遵照规格使用和储存则不会分解

避免接触氧化物

其它信息：

1. 性状：未确定

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）：117-119

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↓

海关代码：
2934999090
危险类别码：
R20/21/22;R36/37/38
安全说明：
S26-S36/37/39
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：
Xn:Harmful;

合成路线查看所有的合成路线

  • 23639-82-9

    4-(1,3-dioxolan-2-yl)phenol

  • +

  • 540-63-6

    1,2-乙二硫醇

  • →

    ~99%

  • 22068-49-1

    4-(1,3-二硫戊环)苯酚

  • 123-08-0

    对羟基苯甲醛

  • +

  • 540-63-6

    1,2-乙二硫醇

  • →

    ~98%

  • 22068-49-1

    4-(1,3-二硫戊环)苯酚

  • 6052-80-8

    4-(1,3-二噁n-2-基)苯酚

  • +

  • 540-63-6

    1,2-乙二硫醇

  • →

    ~97%

  • 22068-49-1

    4-(1,3-二硫戊环)苯酚

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
SL3540500
CHEMICAL NAME :
Phenol, p-(1,3-dithiolan-2-yl)-
CAS REGISTRY NUMBER :
22068-49-1
BEILSTEIN REFERENCE NO. :
0141157
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C9-H10-O-S2
MOLECULAR WEIGHT :
198.31
WISWESSER LINE NOTATION :
T5S CSTJ BR DQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
900 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
EJMCA5 European Journal of Medicinal Chemistry--Chimie Therapeutique. (Editions Scientifiques Elsevier, 29 rue Buffon, F-75005, Paris, France) V.9- 1974- Volume(issue)/page/year: 17,235,1982
毒理学数据：

急性毒性;大鼠腹腔LD50：900 mg/kg

生态数据：

对水是稍微危害的，若无政府许可，勿将材料排入周围环境

MSDS 展开↓

Name: 4-(1 3-Dithiolan-2-yl)phenol 97% Material Safety Data Sheet
Synonym:
CAS: 22068-49-1
Section 1 - Chemical Product   MSDS Name:4-(1 3-Dithiolan-2-yl)phenol 97% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
22068-49-1 4-(1,3-Dithiolan-2-yl)phenol 97% unlisted
Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation.
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:
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:
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:
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# 22068-49-1: 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: Solid
Color: pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 114 - 116 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: C9H10OS2
Molecular Weight: 198
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, bases, amines.
Hazardous Decomposition Products:
Carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 22068-49-1: SL3540500 LD50/LC50:
Not available.
Carcinogenicity:
4-(1,3-Dithiolan-2-yl)phenol - 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
No information available.
IMO
No information available.
RID/ADR
No information available.
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
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 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 22068-49-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 22068-49-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 22068-49-1 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：2934999090

概述：
2934999090. 其他杂环化合物. 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：
2934999090. other heterocyclic compounds. 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：56.48

2、   摩尔体积(cm3/mol)：150.2

3、   等张比容(90.2K)：419.6

4、   表面张力(dyne/cm)：60.7

5、   极化率(10-24cm3)：22.39

 

计算化学数据

1.疏水参数计算参考值（XlogP）:2.6

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:1

5.互变异构体数量:2

6.拓扑分子极性表面积70.8

7.重原子数量:12

8.表面电荷:0

9.复杂度:138

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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