六甲基杜瓦苯

六甲基杜瓦苯 基本信息
CAS号 7641-77-2 分子式 C12H18
分子量 162.27100 精确质量  162.14100
PSA  0.00000 LogP  3.69900

基本信息 展开↓

CAS号:
7641-77-2
3D弹球模型:
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分子式:
C12H18
分子量:
162.27100
中文名称:
六甲基杜瓦苯
英文名称:
1,2,3,4,5,6-HEXAMETHYLBICYCLO[2.2.0]HEXA-2,5-DIENE
中文别名:
六甲基杜瓦苯;
1,2,3,4,5,6-Hexamethylbicyclo[2.2.0]hexa-2,5-diene
英文别名:
1,2,3,4,5,6-HEXAMETHYLBICYCLO[2.2.0]HEXA-2,5-DIENE;
BICYCLO(2.2.0)HEXA-2,5-DIENE,HEXAMETHYL;
Dewar benzene,hexamethyl;
hexamethylbicyclo<2.2.0>hexa-2,5-diene;
hexamethylbicyclo[2.2.0]diene;
Hexamethyl-bicyclo(2.2.0)hexa-2,5-dien [German];
hexamethyl(Dewar benzene) radical;
1,2,3,4,5,6-Hexamethylbicyclo(2,2,0)hexa-2,5-diene;
Hexamethyldewarbenzene;
EINECS 231-576-3;
2-Butin hexamethyl-dewar-benzol [German]
精确分子量/精确质量:
162.14100
极性分子表面积/PSA:
0.00000
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:
MFCD00001337
EINECS:
231-576-3
PubChem:
24848292
InChI:
The Key: RVNQQZMIWZPGNA-UHFFFAOYSA-N

物化性质展开↓

密度:
0.803 g/mL at 25ºC(lit.)
熔点:
7ºC(lit.)
沸点:
60ºC20 mm Hg(lit.)
闪点:
95 °F
折射率:
n20/D 1.448(lit.)
存储条件/存储方法:

密封储存,储存于阴凉、干燥的库房。远离热源,火花,火焰,易燃易爆区。冷藏温度4ºC

稳定性相关:

常温常压下稳定,避免与强氧化剂接触。

其它信息:

1.      性状:黄色透明液体

2.      密度(g/mL,25):0.803

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):7

5.      沸点(ºC,常压):未确定

6.      沸点(ºC20mmHg):60

7.      折射率(n20/D)1.448

8.      闪点(ºC):35

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(mmHg,217ºC):未确定

12.   饱和蒸气压(kPa,25ºC):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

安全信息展开↓

包装等级:
III
风险类别:
3.2
危险类别码:
10
安全标志:
S16:远离火源。
S33:采取防护措施防止静电发生。
:

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DT7320000
CHEMICAL NAME :
Bicyclo(2.2.0)hexa-2,5-diene, hexamethyl-
CAS REGISTRY NUMBER :
7641-77-2
LAST UPDATED :
198910
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C12-H18
MOLECULAR WEIGHT :
162.30
WISWESSER LINE NOTATION :
L44 BU EUTJ A1 B1 C1 D1 E1 F1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
800 mg/kg/15W-I
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Liver - tumors Blood - leukemia
REFERENCE :
ZEKBAI Zeitschrift fuer Krebsforschung. (Berlin, Fed. Rep. Ger.) V.1-75, 1903-71. For publisher information, see JCROD7. Volume(issue)/page/year: 74,100,1970
毒理学数据:

1、慢性毒性/致癌性

小鼠经皮下TDLo800mg/kg/15W-I

MSDS 展开↓

Name: Hexamethyl dewar benzene 97% Material Safety Data Sheet
Synonym: 1,2,3,4,5,6-Hexamethylbicyclo[2.2.0]hexa-2,5-diene; 2-Butin hexamethyl-dewar-benzol; Bicyclo(2.2.0)hexa-2,5-diene, hexamethyl-; Hexamethyl-bicyclo(2.2.0)hexa-2,5-die
CAS: 7641-77-2
Section 1 - Chemical Product   MSDS Name:Hexamethyl dewar benzene 97% Material Safety Data Sheet
Synonym:1,2,3,4,5,6-Hexamethylbicyclo[2.2.0]hexa-2,5-diene; 2-Butin hexamethyl-dewar-benzol; Bicyclo(2.2.0)hexa-2,5-diene, hexamethyl-; Hexamethyl-bicyclo(2.2.0)hexa-2,5-die

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
7641-77-2 Hexamethyl dewar benzene 97 231-576-3
Hazard Symbols: None Listed.
Risk Phrases: 10

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Flammable.Light sensitive.
Potential Health Effects
Eye:
May cause eye irritation. May cause chemical conjunctivitis and corneal damage.
Skin:
May cause irritation and dermatitis. May cause cyanosis of the extremities.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. Ingestion of large amounts may cause CNS depression.
Inhalation:
Aspiration may lead to pulmonary edema. Vapors may cause dizziness or suffocation. May cause burning sensation in the chest.
Chronic:
Effects may be delayed.

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:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Do NOT use mouth-to-mouth resuscitation.
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. Vapors may form an explosive mixture with air.
Vapors can travel to a source of ignition and flash back. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Will burn if involved in a fire. Use water spray to keep fire-exposed containers cool. Containers may explode in the heat of a fire. Flammable liquid and vapor. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Extinguishing Media:
Use water spray to cool fire-exposed containers. Water may be ineffective. Use agent most appropriate to extinguish fire. Do NOT use straight streams of water. In case of fire, use carbon dioxide, dry chemical powder 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. Use a spark-proof tool. A vapor suppressing foam may be used to reduce vapors.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use only in a well-ventilated area. Ground and bond containers when transferring material. Use spark-proof tools and explosion proof equipment. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep away from heat, sparks and flame.
Avoid ingestion and inhalation. Store protected from light. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames.
Storage:
Keep away from heat, sparks, and flame. Store in a cool, dry, well-ventilated area away from incompatible substances.
Refrigerator/flammables. Keep containers tightly closed. Store protected from light.

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 general or local explosion-proof ventilation to keep airborne levels to acceptable levels.
Exposure Limits CAS# 7641-77-2: 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 yellow
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 60 deg C @ 20 mmHg
Freezing/Melting Point: 0.7 - 1 deg C
Autoignition Temperature: Not applicable.
Flash Point: 35 deg C ( 95.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Not available.
Specific Gravity/Density: .8030g/cm3
Molecular Formula: C12H18
Molecular Weight: 162.27

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures. May decompose when exposed to light.
Conditions to Avoid:
Incompatible materials, light, ignition sources, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents, direct light.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 7641-77-2: DT7320000 LD50/LC50:
Not available.
Carcinogenicity:
Hexamethyl dewar benzene - 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: FLAMMABLE LIQUID, N.O.S.*
Hazard Class: 3
UN Number: 1993
Packing Group: II
IMO
Shipping Name: FLAMMABLE LIQUID, N.O.S.
Hazard Class: 3.2
UN Number: 1993
Packing Group: II
RID/ADR
Shipping Name: FLAMMABLE LIQUID, N.O.S.
Hazard Class: 3
UN Number: 1993
Packing group: II

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
R 10 Flammable.
Safety Phrases:
S 16 Keep away from sources of ignition - No
smoking.
WGK (Water Danger/Protection)
CAS# 7641-77-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 7641-77-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 7641-77-2 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

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):2.3

2.氢键供体数量:0

3.氢键受体数量:0

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0

7.重原子数量:12

8.表面电荷:0

9.复杂度:268

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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