硫酸奎宁

硫酸奎宁 基本信息
CAS号 6119-70-6 分子式 C40H54N4O10S
分子量 782.94300 精确质量  782.35600
PSA  192.62000 LogP  6.52160

等价的CAS号:

6119-70-6,6151-39-9,6183-68-2,6485-42-3,6591-63-5

基本信息 展开↓

CAS号:
6119-70-6
3D弹球模型:
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分子式:
C40H54N4O10S
分子量:
782.94300
中文名称:
硫酸奎宁
英文名称:
quinine sulfate dihydrate
中文别名:
硫酸奎宁;
(8S,9R)-6'-甲氧基金鸡纳-9-醇硫酸盐二水合物;
奎宁半硫酸盐一水合物;
半硫酸奎宁单水合物
英文别名:
quinine sulfate dihydrate;
Quinine Sulfate Dihydrate;
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol,sulfuric acid,dihydrate
精确分子量/精确质量:
782.35600
极性分子表面积/PSA:
192.62000
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:
MFCD00150790
EINECS:
212-359-2
PubChem:
24277734
BRN:
6113937
InChI:
InChI=1/2C20H24N2O2.H2O4S.2H2O/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);2*1H2/t2*13-,14?,19-,20+;;;/m00.../s1

物化性质展开↓

外观与性状:
白色结晶粉末
熔点:
233-235ºC
沸点:
495.9ºC at 760 mmHg
闪点:
253.7ºC
水溶解性:
0.12 g/100 mL (20℃)
存储条件/存储方法:

 避光,阴凉干燥处,密封保存

稳定性相关:

常温常压下稳定,白色粉末

其它信息:

1.        性状:白色粉末,无气味

2.        密度(g/mL,25):未确定

3.        相对蒸汽密度(g/mL,空气=1):未确定

4.        熔点(ºC):~225

5.        沸点(ºC,常压):未确定

6.        沸点(ºC5mmHg):未确定

7.        折射率:未确定

8.        闪点(ºC):122

9.        比旋光度º, C=2, HCl):-245

10.     自燃点或引燃温度(ºC):未确定

11.     蒸气压(20ºC):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:溶于水,0.12 g/100 mL

1.        性状:白色粉末,无气味

2.        密度(g/mL,25):未确定

3.        相对蒸汽密度(g/mL,空气=1):未确定

4.        熔点(ºC):~225

5.        沸点(ºC,常压):未确定

6.        沸点(ºC5mmHg):未确定

7.        折射率:未确定

8.        闪点(ºC):122

9.        比旋光度º, C=2, HCl):-245

10.     自燃点或引燃温度(ºC):未确定

11.     蒸气压(20ºC):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:溶于水,0.12 g/100 mL

 

安全信息展开↓

海关代码:
29392000
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R22;R42/43
安全说明:
S24-S37-S45
RTECS号:
VA8440000
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

化学图谱

  1. (-)-硫酸奎宁二水红外图谱(IR1)

  2. (-)-硫酸奎宁二水红外图谱(IR2)

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毒理性展开↓

毒理学数据:

1.急性毒性:大鼠口腔LDLo:880mg/Kg

主要的刺激性影响:

在皮肤上面:可能引起发炎

在眼睛上面:可能引起发炎

致敏作用:通过吸入可能造成敏化作用

通过皮肤接触可能造成敏化作用

生态数据:

对水少是稍微危害的,不要让未稀释或大量的产品接触地下水、水道或污水系统

若无政府许可,勿将材料排入周围环境.

MSDS 展开↓

Name: Quinine sulfate dihydrate 99+% Material Safety Data Sheet
Synonym: Quinine sulfate; Quinine bisulfate; Quinine hydrogen sulfate
CAS: 6119-70-6
Section 1 - Chemical Product   MSDS Name:Quinine sulfate dihydrate 99+% Material Safety Data Sheet
Synonym:Quinine sulfate; Quinine bisulfate; Quinine hydrogen sulfate

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
6119-70-6 Quinine sulfate dihydrate > 99 unlisted
Hazard Symbols: XN
Risk Phrases: 20/21/22

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.Light sensitive.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin. May cause an allergic reaction in certain individuals.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. May cause muscle tremor and impaired motor function. May cause systemic toxic effects on the heart, liver, and kidneys.
Exposure may cause anemia and other blood abnormalities. May cause nausea and vomiting. May cause acute hepatitis. May cause allergic reaction. Ingestion can cause blurred vision, narrowing of the visual field, or blindness.
Inhalation:
May cause respiratory tract irritation. May cause effects similar to those described for ingestion. Harmful if inhaled.
Chronic:
Prolonged or repeated skin contact may cause sensitization dermatitis and possible destruction and/or ulceration. Adverse reproductive effects have been reported in animals.

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. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Call a poison control center. If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
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.
Extinguishing Media:
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. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid contact with skin and eyes. Keep container tightly closed. Do not ingest or inhale.
Wash clothing before reuse.
Storage:
Store in a tightly closed container. Store protected from light.
Store in a cool, dry 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# 6119-70-6: 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: Powder
Color: white to off-white
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 233.00 - 235.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: > 235 deg C
Solubility in water: 1 g/810 mL water (20C)
Specific Gravity/Density: Not available.
Molecular Formula: C40H48N4O4.H2SO4.2H2O
Molecular Weight: 782.96

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures. May decompose when exposed to light. Light sensitive.
Conditions to Avoid:
Light, dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents, direct light, ammonia, bases.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 6119-70-6 unlisted.
LD50/LC50:
Not available.
Oral, woman: LDLo = 220 mg/kg. Oral, rat: LDLo = 800 mg/kg.
Carcinogenicity:
Quinine sulfate dihydrate - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
  Other No information available.

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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.
Safety Phrases:
S 22 Do not breathe dust.
S 36 Wear suitable protective clothing.
WGK (Water Danger/Protection)
CAS# 6119-70-6: 2
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 6119-70-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 6119-70-6 is not on the TSCA Inventory because it is a hydrate.
It is considered to be listed if the CAS number for the anhydrous form
is on the inventory (40CFR720.3(u)(2)).


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:95.78

2   摩尔体积m3/mol266.3

3   等张比容(90.2K):728.7

4   表面张力dyne/cm56.0

5   极化率10-24cm337.97

计算化学数据


1、   氢键供体数量:6

2、   氢键受体数量:14

3、   可旋转化学键数量:8

4、   拓扑分子极性表面积(TPSA):168

5、   重原子数量:55

6、   表面电荷:0

7、   复杂度:538

8、   同位素原子数量:0

9、   确定原子立构中心数量:8

10、   不确定原子立构中心数量:0

11、   确定化学键立构中心数量:0

12、   不确定化学键立构中心数量:0

13、   共价键单元数量:5

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