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77-04-3

77-04-3结构式
77-04-3结构式

化源商城直购

中文名 双乙酮
英文名 3,3-diethyl-1H-pyridine-2,4-dione
中文别名 吡乙二酮
英文别名 Pyrithyldion
Presidon
Pyridion
Persedon
EINECS 201-000-5
Didropyridine
3,3-Diaethyl-1H-pyridin-2,4-dion
Persidon
3,3-Diethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyridin
Dihydroprylone
Benedorm
Prezidon
pyrithyldione
Didropyridin
密度 1.029g/cm3
沸点 187-189ºC (14 mmHg)
分子式 C9H13NO2
分子量 167.20500
闪点 147.8ºC
精确质量 167.09500
PSA 46.17000
LogP 1.33420
折射率 1.464
分子结构

1、摩尔折射率：44.83

2、摩尔体积（cm3/mol）：162.3

3、等张比容（90.2K）：383.3

4、表面张力（dyne/cm）：31

5、介电常数：无可用的

6、极化率（10-24cm3）：17.77

7、单一同位素质量：167.094629Da

8、标称质量：167Da

9、平均质量：167.205Da
计算化学

1、 疏水参数计算参考值（XlogP）：1

2、 氢键供体数量：1

3、 氢键受体数量：2

4、 可旋转化学键数量：2

5、 互变异构体数量：4

6、 拓扑分子极性表面积（TPSA）：46.2

7、 重原子数量：12

8、 表面电荷：0

9、 复杂度：239

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
更多

1. 性状：白色晶体

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）：未确定

5. 沸点（ºC,常压）：未确定

6. 沸点（ºC,14mmHg）：187-189

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,20ºC）：未确定

12. 饱和蒸气压（kPa,20ºC）：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
Name: Pyrithyldione 98% Material Safety Data Sheet
Synonym: Didropyridine; 3,3-Diethyl-2,4-pyridinedione; 3,3-Diethyl-2,4-(1H,3H)-pyridinedione; Dihydroprylone; Pyridione; Pyrithyldion
CAS: 77-04-3
Section 1 - Chemical Product MSDS Name:Pyrithyldione 98% Material Safety Data Sheet
Synonym:Didropyridine; 3,3-Diethyl-2,4-pyridinedione; 3,3-Diethyl-2,4-(1H,3H)-pyridinedione; Dihydroprylone; Pyridione; Pyrithyldion
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
77-04-3 Pyrithyldione 98 201-000-5
Hazard Symbols: XN
Risk Phrases: 20/21
Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation and in contact with skin.Harmful.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
Ingestion:
The toxicological properties of this substance have not been fully investigated. May be harmful if swallowed. May cause central nervous system depression.
Inhalation:
The toxicological properties of this substance have not been fully investigated. May cause irritation of the mucous membranes.
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 immediately.
Skin:
Get medical aid. Flush skin with plenty of soap and water.
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:
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. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
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# 77-04-3: 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: Powder
Color: white
Odor: none reported
pH: Acidic in aq soln.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 187.0 - 189.0 deg C @ 14.00mm
Freezing/Melting Point: 81-86 deg C, 92-93 deg C,
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Moderately Soluble.
Specific Gravity/Density: Not available.
Molecular Formula: C9H13NO2
Molecular Weight: 167.21
Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 77-04-3: UT2810530 LD50/LC50:
CAS# 77-04-3: Oral, rat: LD50 = 780 mg/kg.
Carcinogenicity:
Pyrithyldione - 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: XN
Risk Phrases:
R 20/21 Harmful by inhalation and in contact with
skin.
Safety Phrases:
S 23 Do not inhale gas/fumes/vapour/spray.
WGK (Water Danger/Protection)
CAS# 77-04-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 77-04-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 77-04-3 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

毒理学数据:

1、 急性毒性：大鼠经口LD50：780mg/kg；大鼠经皮下LD50：660mg/kg；小鼠经皮下LD50：980mg/kg；

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UT2810530
CHEMICAL NAME :
2,4(1H,3H)-Pyridinedione, 3,3-diethyl-
CAS REGISTRY NUMBER :
77-04-3
BEILSTEIN REFERENCE NO. :
0131564
LAST UPDATED :
199612
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C9-H13-N-O2
MOLECULAR WEIGHT :
167.23
WISWESSER LINE NOTATION :
T6MV DV CHJ C2 C2

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 :
780 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
APPBDI Acta Physiologica et Pharmacologica Bulgarica. (Izdatelstvo na Bulgarskata Akademiya na Naukite, ul. Akad. G. Bonchev, 1113 Sofia, Bulgaria) V.1- 1974- Volume(issue)/page/year: 10(3),29,1984
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
660 mg/kg
TOXIC EFFECTS :
Behavioral - anticonvulsant Behavioral - sleep Behavioral - changes in motor activity (specific assay)
REFERENCE :
DBANAD Doklady Bolgarskoi Akademii Nauk. (Hemus, Blvd. Russki 6, Sofia, Bulgaria) V.1- 1948- Volume(issue)/page/year: 34,135,1981
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
980 mg/kg
TOXIC EFFECTS :
Behavioral - anticonvulsant Behavioral - sleep Behavioral - changes in motor activity (specific assay)
REFERENCE :
DBANAD Doklady Bolgarskoi Akademii Nauk. (Hemus, Blvd. Russki 6, Sofia, Bulgaria) V.1- 1948- Volume(issue)/page/year: 34,135,1981

危害码 (欧洲) Xn
风险声明 (欧洲) R20/21
安全声明 (欧洲) S23
74367-91-2结构式

74367-91-2

~%

77-04-3结构式

77-04-3

文献：Hoffmann-La Roche Patent: US2090068 , 1936 ; Full Text Show Details Tsukita Yakugaku Zasshi, 1949 , vol. 69, p. 194 Chem.Abstr., 1950 , p. 1507 Show Details Hoffmann-La Roche Patent: DE634284 , 1935 ; Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 23, p. 459
1619-57-4结构式

1619-57-4

~%

77-04-3结构式

77-04-3

文献：Tsukita Yakugaku Zasshi, 1949 , vol. 69, p. 194 Chem.Abstr., 1950 , p. 1507

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