2-Butanone, 3-bromo-

物化性质

外观与性状：

透明淡黄色至棕色液体

密度：

1.438

沸点：

36 °C (11 mmHg)

闪点：

>100°C

折射率：

1.458-1.46

存储条件/存储方法：

库房通风低温干燥,与氧化剂,及食品分开储运

稳定性相关：

常温常压下稳定，避免氧化物接触

其它信息：

1. 性状：未确定

2. 密度（g/mL,25/4℃）：1.438

3. 相对密度（20℃，4℃）：1.441¹⁸

4. 熔点（ºC）：未确定

5. 沸点（ºC,常压）：87¹⁵⁰

6. 沸点（ºC, 1.46kPa）：36 °C

7. 折射率：1.458-1.46

8. 闪点（ºC）：>100°C

9.常温折射率（n²⁰）：1.4571¹⁸

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

外观与性状：

透明淡黄色至棕色液体

密度：

1.438

沸点：

36 °C (11 mmHg)

闪点：

>100°C

折射率：

1.458-1.46

存储条件/存储方法：

库房通风低温干燥,与氧化剂,及食品分开储运

稳定性相关：

常温常压下稳定，避免氧化物接触

其它信息：

1. 性状：未确定

2. 密度（g/mL,25/4℃）：1.438

3. 相对密度（20℃，4℃）：1.441¹⁸

4. 熔点（ºC）：未确定

5. 沸点（ºC,常压）：87¹⁵⁰

6. 沸点（ºC, 1.46kPa）：36 °C

7. 折射率：1.458-1.46

8. 闪点（ºC）：>100°C

9.常温折射率（n²⁰）：1.4571¹⁸

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

毒理性

毒理学数据：

急性毒性：大鼠口经LD50：50mg/kg

生态数据：

对水是稍微有害的，不要让未稀释或大量的产品接触地下水，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

Name:	3-Bromo-2-butanone 95% (gc) Material Safety Data Sheet
Synonym:
CAS:	814-75-5

Section 1 - Chemical Product   MSDS Name:3-Bromo-2-butanone 95% (gc) Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
814-75-5	3-Bromo-2-butanone	95	212-404-6

Hazard Symbols: XI
Risk Phrases: 36/37/38
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.Lachrymator (substance which increases the flow of tears).The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation. Lachrymator (substance which increases the flow of tears).
Skin:
Causes skin irritation.
Ingestion:
The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation.
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 immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Remove contaminated clothing and shoes.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid immediately.
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 extinguishing media most appropriate for the surrounding fire.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Keep container closed when not in use. 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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 814-75-5: 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: Liquid
Color: light yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: 4 mm Hg @20C
Viscosity: Not available.
Boiling Point: 128 deg C
Freezing/Melting Point: Not available.
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:
Molecular Formula: C4H7BrO
Molecular Weight: 151.00
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:
Carbon monoxide, carbon dioxide, hydrogen bromide.
Hazardous Polymerization: Will not occur.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 814-75-5: EL7005000 LD50/LC50:
CAS# 814-75-5: Dermal, guinea pig: LD50 = 1 mL/kg.
Not available.
Carcinogenicity:
3-Bromo-2-butanone - 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: XI
Risk Phrases:
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# 814-75-5: No information available.
Canada
CAS# 814-75-5 is listed on Canada's NDSL List.
CAS# 814-75-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 814-75-5 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据

分子结构数据

1、 摩尔折射率：28.30

2、 摩尔体积（cm³/mol）：105.2

3、 等张比容（90.2K）：245.8

4、 表面张力（dyne/cm）：29.7

5、 介电常数：

6、 偶极距（10^-24cm³）：

7、 极化率：11.21

计算化学数据

1.疏水参数计算参考值（XlogP）:1.1

2.氢键供体数量:0

3.氢键受体数量:1

4.可旋转化学键数量:1

5.互变异构体数量:3

6.拓扑分子极性表面积17.1

7.重原子数量:6

8.表面电荷:0

9.复杂度:60.6

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