4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, hydrate (1:2)

物化性质

外观与性状：

黄色固体

熔点：

>300 °C(lit.)

沸点：

642.4ºC at 760 mmHg

水溶解性：

practically insoluble

存储条件/存储方法：

密闭,阴凉干燥处保存，确保有良好的通风

稳定性相关：

如果遵照规格使用和储存则不会分解，未有已知危险发生

避免强氧化剂,强碱

其它信息：

1. 性状：黄色针状结晶或结晶性粉末

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）：310-315

5. 沸点（ºC,常压）：未确定

6. 沸点（ºC，2mmHg）：未确定

7. 折射率：未确定

8. 闪点（º F）：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：1g溶于290mL无水乙醇，23mL沸乙醇，溶于冰乙酸，溶于碱液呈黄色，几乎不溶于水。

安全信息

外观与性状：

黄色固体

熔点：

>300 °C(lit.)

沸点：

642.4ºC at 760 mmHg

水溶解性：

practically insoluble

存储条件/存储方法：

密闭,阴凉干燥处保存，确保有良好的通风

稳定性相关：

如果遵照规格使用和储存则不会分解，未有已知危险发生

避免强氧化剂,强碱

其它信息：

1. 性状：黄色针状结晶或结晶性粉末

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）：310-315

5. 沸点（ºC,常压）：未确定

6. 沸点（ºC，2mmHg）：未确定

7. 折射率：未确定

8. 闪点（º F）：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：1g溶于290mL无水乙醇，23mL沸乙醇，溶于冰乙酸，溶于碱液呈黄色，几乎不溶于水。

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

LK8950000

CHEMICAL NAME :

Flavone, 3,3',4',5,7-pentahydroxy-, dihydrate

CAS REGISTRY NUMBER :

6151-25-3

LAST UPDATED :

199506

DATA ITEMS CITED :

8

MOLECULAR FORMULA :

C15-H10-O7.2H2-O

MOLECULAR WEIGHT :

338.29

WISWESSER LINE NOTATION :

T66 BO EVJ CR CQ DQ& DQ GQ IQ &QH 2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

159 mg/kg

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity) Behavioral - muscle weakness Lungs, Thorax, or Respiration - respiratory depression

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

1350 gm/kg/77W-C

TOXIC EFFECTS :

Tumorigenic - equivocal tumorigenic agent by RTECS criteria Reproductive - Tumorigenic effects - testicular tumors Endocrine - adrenal cortex tumors

TYPE OF TEST :

TD - Toxic dose (other than lowest)

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

4250 gm/kg/121W-C

TOXIC EFFECTS :

Tumorigenic - equivocal tumorigenic agent by RTECS criteria Reproductive - Tumorigenic effects - testicular tumors Endocrine - adrenal cortex tumors

TYPE OF TEST :

Specific locus test

MUTATION DATA

TYPE OF TEST :

Sex chromosome loss and nondisjunction

TEST SYSTEM :

Human Lymphocyte

DOSE/DURATION :

20 mg/L

REFERENCE :

MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 246,205,1991

毒理学数据：

1. 致肿瘤：大鼠口服TDLo：1350 gm/kg/77W-C；大鼠口服TD：4250 gm/kg/121W-C

2. 急性毒性：小鼠口服LD50：159mg/kg

3. 致突变数据：细胞分析测试，人类淋巴细胞，20mg/L

MSDS

Name:	Quercetin dihydrate 99% Material Safety Data Sheet
Synonym:	4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, dihydrate; Flavone, 3,3',4',5,7-pentahydroxy-, dihydrate
CAS:	6151-25-3

Section 1 - Chemical Product   MSDS Name:Quercetin dihydrate 99% Material Safety Data Sheet
Synonym:4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, dihydrate; Flavone, 3,3',4',5,7-pentahydroxy-, dihydrate
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
6151-25-3	Quercetin dihydrate	99	unlisted

Hazard Symbols: T
Risk Phrases: 25
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Toxic if swallowed.Toxic.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
The toxicological properties of this substance have not been fully investigated. May cause irritation of the mucous membranes. May cause irritation of the upper respiratory tract and bronchi.
Chronic:
Substance may have carcinogenic potential. May alter genetic material.
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 immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid immediately. 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 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:
Wash area with soap and water. Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Use only in a chemical fume hood. Do not breathe dust or fumes.
Storage:
Keep containers tightly closed. 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# 6151-25-3: 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: yellow
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: > 300 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: 95.0 - 97.0 de
Solubility in water: practically insoluble
Specific Gravity/Density: Not available.
Molecular Formula: C15H10O7.2H2O
Molecular Weight: 338.26
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, strong acids.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 6151-25-3: LK8950000 LD50/LC50:
CAS# 6151-25-3: Oral, mouse: LD50 = 159 mg/kg.
Carcinogenicity:
Quercetin dihydrate - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
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: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T
Risk Phrases:
R 25 Toxic if swallowed.
Safety Phrases:
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# 6151-25-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 6151-25-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 6151-25-3 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

中国海关编码：2918290000

概述：

2918290000 其他含酚基但不含其他含氧基羧酸及其酸酐、酰卤化物、过氧化物和过氧酸及它们的衍生物。监管条件:AB(入境货物通关单,出境货物通关单)。增值税率:17.0%。退税率:9.0%。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

监管条件：

A.入境货物通关单B.出境货物通关单

检验检疫：

R.进口食品卫生监督检验S.出口食品卫生监督检验

摘要/Summary：

HS: 2918290000 other carboxylic acids with phenol function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) VAT:17.0% MFN tariff:6.5% General tariff:30.0%

分子结构与计算化学数据

分子结构数据

1、 摩尔折射率：73.31

2、 摩尔体积（m³/mol）：167.9

3、 等张比容（90.2K）：549.9

4、 表面张力（dyne/cm）：114.8

5、 极化率（10^-24cm³）：29.06

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:7

3.氢键受体数量:9

4.可旋转化学键数量:1

5.互变异构体数量:435

6.拓扑分子极性表面积129

7.重原子数量:24

8.表面电荷:0

9.复杂度:488

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:3