2,4-二甲基环丁砜

2,4-二甲基环丁砜 基本信息
CAS号 1003-78-7 分子式 C6H12O2S
分子量 148.22300 精确质量  148.05600
PSA  42.52000 LogP  1.91030

基本信息 展开↓

CAS号:
1003-78-7
3D弹球模型:
立即前往扯扯看
分子式:
C6H12O2S
分子量:
148.22300
中文名称:
2,4-二甲基环丁砜
英文名称:
2,4-dimethylthiolane 1,1-dioxide
中文别名:
2,4-二甲基环丁砜;
2,4-二甲基四亚甲基砜;
二甲基砜茂烷;
2,4-二甲基四氢噻吩-1,1-二氧化物;
1,1-二氧化-2,4-二甲基四氢噻吩
英文别名:
2,4-dimethylthiolane 1,1-dioxide;
EINECS 213-716-5;
2,4-Dimethyltetrahydrothiophene-1,1-dioxide;
2.4-Dimethyl-tetrahydrothiophen-1.1-dioxyd;
2,4-Dimethyl sulfolane;
2,4-Dimethyltetrahydrothiophene dioxide;
2,4-Dimethyl-sulfolan;
2,4-dimethyl sulfonate;
2,4-Dimethyl-tetrahydro-thiophen-1,1-dioxid;
2,4-Dimethyltetramethylene sulfone;
2,4-DIAMINOPYRIMIDINE-5-CARBOXALDEHYDE
精确分子量/精确质量:
148.05600
极性分子表面积/PSA:
42.52000
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:
213-716-5
InChI:
InChI=1/C6H12O2S/c1-5-3-6(2)9(7,8)4-5/h5-6H,3-4H2,1-2H3/t5-,6+/m0/s1

生产制备方法及用途展开↓

制备方法


作液-液及气-液萃取过程中的溶剂。

用途简介


用途


作液-液及气-液萃取过程中的溶剂。

物化性质展开↓

外观与性状:
透明淡棕色液体
密度:
1.136 g/mL at 25 °C(lit.)
熔点:
−3 °C(lit.)
沸点:
281 °C(lit.)
闪点:
294 °F
折射率:
n20/D 1.473(lit.)
蒸汽压:
0.00688mmHg at 25°C
存储条件/存储方法:

保持容器密封,储存在阴凉,干燥的地方 

稳定性相关:

 常温常压下稳定,避免强氧化剂接触。

其它信息:

1.       性状:无色至黄色液体。

2.       密度(g/mL,20/4℃):1.1362

3.       熔点(ºC):-3

4.       沸点(ºC,常压):281(部分分解)

5.       折射率(20ºC):1.4733

6.       闪点(ºC):143

7.       溶解性:微溶于水,与低级芳烃混溶。溶于乙醚、丙酮、甲醇。能与环烷、烯烃和石蜡部分混溶。

安全信息展开↓

海关代码:
2934999090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R25
安全说明:
S26-S36/37/39-S45
RTECS号:
XN0525000
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。
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
:
危险标志:
T: Toxic;

化学图谱

  1. 2,4-二甲基环丁砜红外图谱(IR1)

  2. 2,4-二甲基环丁砜质谱(MS)

  3. 2,4-二甲基环丁砜核磁图(13CNMR)

  4. 2,4-二甲基环丁砜核磁图(1HNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XN0525000
CHEMICAL NAME :
Thiophene, tetrahydro-2,4-dimethyl-, 1,1-dioxide
CAS REGISTRY NUMBER :
1003-78-7
BEILSTEIN REFERENCE NO. :
0111239
LAST UPDATED :
199707
DATA ITEMS CITED :
7
MOLECULAR FORMULA :
C6-H12-O2-S
MOLECULAR WEIGHT :
148.24
WISWESSER LINE NOTATION :
T5SWTJ B1 D1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
SCCUR* Shell Chemical Company. Unpublished Report. (2401 Crow Canyon Rd., San Romon, CA 94583) Volume(issue)/page/year: -,4,1961
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
140 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
SCCUR* Shell Chemical Company. Unpublished Report. (2401 Crow Canyon Rd., San Romon, CA 94583) Volume(issue)/page/year: -,4,1961
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
72 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold
REFERENCE :
AIHAAP American Industrial Hygiene Association Journal. (AIHA, 475 Wolf Ledges Pkwy., Akron, OH 44311) V.19- 1958- Volume(issue)/page/year: 32,539,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
61 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold
REFERENCE :
AIHAAP American Industrial Hygiene Association Journal. (AIHA, 475 Wolf Ledges Pkwy., Akron, OH 44311) V.19- 1958- Volume(issue)/page/year: 32,539,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
115 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
SCCUR* Shell Chemical Company. Unpublished Report. (2401 Crow Canyon Rd., San Romon, CA 94583) Volume(issue)/page/year: -,4,1961
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
3600 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
SCCUR* Shell Chemical Company. Unpublished Report. (2401 Crow Canyon Rd., San Romon, CA 94583) Volume(issue)/page/year: -,4,1961
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
36 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold
REFERENCE :
AIHAAP American Industrial Hygiene Association Journal. (AIHA, 475 Wolf Ledges Pkwy., Akron, OH 44311) V.19- 1958- Volume(issue)/page/year: 32,539,1971
毒理学数据:

1、急性毒性:大鼠口经LD50:100mg/kg;小鼠口经LD50:140mg/kg

2、口服有毒。对眼睛、呼吸系统及皮肤有刺激性。

MSDS 展开↓

Name: 2 4-Dimethylsulfolane 95% Material Safety Data Sheet
Synonym: 2,4-Dimethyltetrahydrothiophene Dioxide; Thiophene, Tetrahydro-2,4-Dimethyl-, 1,1-Dioxide
CAS: 1003-78-7
Section 1 - Chemical Product   MSDS Name:2 4-Dimethylsulfolane 95% Material Safety Data Sheet
Synonym:2,4-Dimethyltetrahydrothiophene Dioxide; Thiophene, Tetrahydro-2,4-Dimethyl-, 1,1-Dioxide

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
1003-78-7 Dimethyl Sulfolane 95 213-716-5
Hazard Symbols: T
Risk Phrases: 23/24/25

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Toxic by inhalation, in contact with skin and if swallowed.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause 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:
No information found.

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:
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. Use water spray to keep fire-exposed containers cool. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Cool containers with flooding quantities of water until well after fire is out. 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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation. 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.

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# 1003-78-7: 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: Liquid
Color: clear light brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 281 - 281 deg C @ 760.00mmHg
Freezing/Melting Point: -3 deg C
Autoignition Temperature: Not available.
Flash Point: 138-145C
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.1360g/cm3
Molecular Formula: C6H12O2S
Molecular Weight: 148.22

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, ignition sources, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 1003-78-7: XN0525000 LD50/LC50:
CAS# 1003-78-7: Oral, mouse: LD50 = 140 mg/kg; Oral, rabbit: LD50 = 115 mg/kg.
Carcinogenicity:
Dimethyl Sulfolane - 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
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
IMO
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
RID/ADR
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing group: III

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T
Risk Phrases:
R 23/24/25 Toxic by inhalation, in contact with skin
and if swallowed.
Safety Phrases:
S 16 Keep away from sources of ignition - No
smoking.
S 23 Do not inhale gas/fumes/vapour/spray.
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# 1003-78-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1003-78-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1003-78-7 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:36.55

2、   摩尔体积(cm3/mol):135.2      

3、   等张比容(90.2K):311.4

4、   表面张力(dyne/cm):28.0

5、   介电常数:不可用

6、   偶极距(10-24cm3):不可用

7、   极化率:14.48

计算化学数据


1.疏水参数计算参考值(XlogP):1

2.氢键供体数量:0

3.氢键受体数量:2

4.可旋转化学键数量:0

5.互变异构体数量:无

6.拓扑分子极性表面积42.5

7.重原子数量:9

8.表面电荷:0

9.复杂度:188

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:2

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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