1,2-二溴六氟丙烷

1,2-二溴六氟丙烷 基本信息
CAS号 661-95-0 分子式 C3Br2F6
分子量 309.83100 精确质量 　307.82700
PSA 　0.00000 LogP 　3.59710
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
661-95-0
3D弹球模型：
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分子式：
C3Br2F6
分子量：
309.83100
中文名称：
1,2-二溴六氟丙烷
英文名称：
1,2-DIBROMOHEXAFLUOROPROPANE
中文别名：
1,2-二溴六氟丙烷;
3-chloro-2,2,3,3-tetrafluoropropanoic acid;
((CH3)3Sn)2;
1,1,1,2,2,2-Hexamethyldistannane;
1,1,1,2,2,2-Hexamethyl-distannane;
Distannane, hexamethyl-;
hexamethyl-distannan;
trimethyl-trimethylstannyl-stannane;
Hexamethylditin;
Butanoicacid,3-methyl-,3-methylbutylester;
Isoamyl valerianate;
3-methylbutyl 3-methylbutanoate;
isoamyl isovalerate;
m-Xylene-2,5-diol;
m-Xylohydroquinone;
1,4-Benzenediol, 2,6-dimethyl-;
Hydroquinone, 2,6-dimethyl-;
2,6-dimethylbenzene-1,4-diol;
2,6-Dimethylhydroquinone;
o-Toluidin hydrochloride;
o-Toluidine hydrochloride;
o-Toluidinium chloride;
o-Tolylamine hydrochloride;
ortho-Aminotoluene hydrochloride;
Benzenamine, 2-methyl-, hydrochloride (1:1);
o-Toluidine, hydrochloride;
RCRA waste no. U222;
2-methylaniline hydrochloride (1:1);
o-Tolidine hydroch;
N-Acetyl Cysteine;
N-acetylcysteine;
(2R)-2-(acetylamino)-3-sulfanylpropanoate;
N-Acetyl-cysteine;
N-Acetyl-L-cysteine
英文别名：
1,2-DIBROMOHEXAFLUOROPROPANE;
1,2-dibromo-hexafluoro-propane;
rac-1,2-Dibromohexafluoropropane;
1,1,1,2,3,3-Hexafluoro-2,3-dibromopropane;
Propane,1,2-dibromo-1,1,2,3,3,3-hexafluoro;
1,2-dibromo-1,1,2,3,3,3-hexafluoro-propane;
1,2-Dibrom-hexafluor-propan;
1,2-dibromo-1,1,2,3,3,3-hexafluoro-propan
精确分子量/精确质量：
307.82700
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：
MFCD00013568
EINECS：
211-550-8
InChI：
InChI=1S/C3Br2F6/c4-1(6,2(5,7)8)3(9,10)11

物化性质展开↓

密度：
2.169
熔点：
-95 °C
沸点：
73 °C
闪点：
71-72°C
折射率：
1.3605
存储条件/存储方法：

存放在密封容器内，并放在阴凉，干燥处。储存的地方必须远离氧化剂。

稳定性相关：

远离氧化物。

其它信息：

1.       性状：无色液体。

2.       密度（g/mL,25/4℃）：2.169

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：-95

5.       沸点（ºC,常压）：71-72

6.       沸点（ºC,5.2kPa）：未确定

7.       折射率：1.3605

8.       闪点（ºC）：71-72

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：未确定 。

安全信息展开↓

危险类别码：
R20/21/22
安全说明：
S26-S36/37/39
RTECS号：
TX8800000
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。
:
危险标志：
Xi: Irritant;

合成路线查看所有的合成路线

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    1,2-二溴六氟丙烷

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
TX8800000
CHEMICAL NAME :
Propane, 1,2-dibromo-1,1,2,3,3,3-hexafluoro-
CAS REGISTRY NUMBER :
661-95-0
BEILSTEIN REFERENCE NO. :
1704033
LAST UPDATED :
199701
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C3-Br2-F6
MOLECULAR WEIGHT :
309.85
WISWESSER LINE NOTATION :
FXFFXFEXFFE

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
8624 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
RADLAX Radiology. (Radiological Soc. of North America, 20th & Northampton Sts., Easton, PA 18042) V.1- 1923- Volume(issue)/page/year: 105,323,1972
毒理学数据：

1、急性毒性：兔子（口服）LDLo： 8,624 mg/kg

由于食盐的LD50是3,000 mg/kg，BPA的急性毒性程度与食盐同。

生态数据：

对水稍微有危害的，不要让未稀释或者大量产品接触地下水，水道或者污水系统。若无政府许可，勿将材料排入周围环境。

MSDS 展开↓

Name: (+/-)-1 2-Dibromohexafluoropropane 95% Material Safety Data Sheet
Synonym:
CAS: 661-95-0
Section 1 - Chemical Product   MSDS Name:(+/-)-1 2-Dibromohexafluoropropane 95% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
661-95-0 (+/-)-1,2-Dibromohexafluoropropane 95% 211-550-8
Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.
Section 4 - FIRST AID MEASURES
  Eyes: Immediately 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. Wash mouth out with 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. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:
Treat symptomatically and supportively.
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. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical 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. Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
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# 661-95-0: 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:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Clear liquid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 70 - 72 deg C @ 734
Freezing/Melting Point: -95 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 2.1690g/cm3
Molecular Formula: CF3CF(Br)CF2Br
Molecular Weight: 309.85
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, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen fluoride gas, hydrogen bromide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 661-95-0: TX8800000 LD50/LC50:
Not available.
Carcinogenicity:
(+/-)-1,2-Dibromohexafluoropropane - 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: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 661-95-0: No information available.
Canada
CAS# 661-95-0 is listed on Canada's NDSL List.
CAS# 661-95-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 661-95-0 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

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：32.29

2、   摩尔体积（m3/mol）：137.2

3、   等张比容（90.2K）：298.1

4、   表面张力（dyne/cm）：22.2

5、   介电常数：

6、   偶极距（10-24cm3）：

7、   极化率：12.80

 

计算化学数据

1.疏水参数计算参考值（XlogP）:4

2.氢键供体数量:0

3.氢键受体数量:6

4.可旋转化学键数量:1

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:11

8.表面电荷:0

9.复杂度:152

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:1

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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