双硫氧吡啶

双硫氧吡啶 基本信息
CAS号 3696-28-4 分子式 C10H8N2O2S2
分子量 252.31300 精确质量  252.00300
PSA  101.52000 LogP  3.34300

基本信息 展开↓

CAS号:
3696-28-4
3D弹球模型:
立即前往扯扯看
分子式:
C10H8N2O2S2
分子量:
252.31300
中文名称:
双硫氧吡啶
英文名称:
dipyrithione
中文别名:
双硫氧吡啶;
2,2’-二硫代二(吡啶-1-氧化物);
2,2′-二甲基苯甲酰苯胺;
2,2-二硫代双(吡啶-N-氧化物
英文别名:
dipyrithione;
di-2-pyridyl disulfide 1,1’-dioxide;
2,2'-Dithiobis(pyridine-N-oxide);
2,2’-disulfanediyldipyridine 1,1’-dioxide;
2,2’-dithiobis[pyridine] 1,1’-dioxide;
1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium
精确分子量/精确质量:
252.00300
极性分子表面积/PSA:
101.52000
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。
EINECS:
223-024-5
InChI:
InChI=1/C10H8N2O2S2/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14/h1-8H

物化性质展开↓

外观与性状:
米色结晶粉末
密度:
1.38 g/cm3
熔点:
205ºC
沸点:
582.8ºC at 760 mmHg
闪点:
306.2ºC
折射率:
1.681

安全信息展开↓

海关代码:
2933399090
安全说明:
S24/25

合成路线查看所有的合成路线

  • 1121-31-9

    2-巯基吡啶-N-氧化物

  • ~93%

  • 3696-28-4

    双硫氧吡啶

  • 1121-30-8

    1-氧化-2-巯基吡啶

  • ~8%

  • 2127-03-9

    2,2'-二硫二吡啶

  • +

  • 3696-28-4

    双硫氧吡啶

  • 171980-25-9

    171980-25-9

  • 3696-28-4

    双硫氧吡啶

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UT2965000
CHEMICAL NAME :
Pyridine, 2,2'-dithiodi-, 1,1'-dioxide
CAS REGISTRY NUMBER :
3696-28-4
BEILSTEIN REFERENCE NO. :
0217725
LAST UPDATED :
199807
DATA ITEMS CITED :
6
MOLECULAR FORMULA :
C10-H8-N2-O2-S2
MOLECULAR WEIGHT :
252.32
WISWESSER LINE NOTATION :
T6NJ AO BSS- BT6NJ AO

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0535316 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
5280 ug/kg
SEX/DURATION :
female 16 day(s) pre-mating female 1-6 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - other measures of fertility
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 15,947,1978
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
1600 ug/kg
SEX/DURATION :
female 6-15 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Effects on Newborn - behavioral
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 15,1169,1978
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
1344 ug/kg
SEX/DURATION :
female 15-21 day(s) after conception lactating female 21 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Effects on Newborn - behavioral Reproductive - Effects on Newborn - physical
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 16,131,1978
毒理学数据:

1、皮肤/眼睛刺激性

标准的Draize试验:兔子,眼睛接触:500mg/24H;反应的严重程度:严重。

2、生殖毒性

小鼠经皮下TDLo5280μg/kg;小鼠经皮下TDLo1600μg/kg;小鼠经皮下TDLo1344μg/kg

MSDS 展开↓

Name: 2 2 -Dithiobis(Pyridine-N-Oxide) 97% Material Safety Data Sheet
Synonym: Pyridine, 2,2'-Dithiobis-, 1,1'-Dioxide; Omadine Disulfide
CAS: 3696-28-4
Section 1 - Chemical Product   MSDS Name:2 2 -Dithiobis(Pyridine-N-Oxide) 97% Material Safety Data Sheet
Synonym:Pyridine, 2,2'-Dithiobis-, 1,1'-Dioxide; Omadine Disulfide

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
3696-28-4 Pyridine, 2,2'-Dithiobis-, 1,1'-Dioxid 97 223-024-5
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Hygroscopic (absorbs moisture from the air).
Potential Health Effects
Eye:
Causes severe 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:
Adverse reproductive effects have been reported in animals.

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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. 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 agent most appropriate to extinguish fire. 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. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from moisture.

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# 3696-28-4: 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: beige
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 205 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H8N2O2S2
Molecular Weight: 252.31

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants, exposure to moist air or water.
Incompatibilities with Other Materials:
Moisture, strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide, hydrogen sulfide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 3696-28-4: UT2965000 LD50/LC50:
CAS# 3696-28-4: Draize test, rabbit, eye: 100 uL/24H Severe.
Carcinogenicity:
Pyridine, 2,2'-Dithiobis-, 1,1'-Dioxide - 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
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.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
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# 3696-28-4: No information available.
Canada
CAS# 3696-28-4 is listed on Canada's NDSL List.
CAS# 3696-28-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 3696-28-4 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2933399090

概述:
2933399090. 其他结构含非稠合吡啶环的化合物. 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, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期
摘要/Summary:
2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. 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↓

计算化学数据


1.疏水参数计算参考值(XlogP):0.6

2.氢键供体数量:0

3.氢键受体数量:4

4.可旋转化学键数量:3

5.互变异构体数量:无

6.拓扑分子极性表面积102

7.重原子数量:16

8.表面电荷:0

9.复杂度:199

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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