3-溴-2-丁酮

3-溴-2-丁酮 基本信息
CAS号 814-75-5 分子式 C4H7BrO
分子量 151.00200 精确质量  149.96800
PSA  17.07000 LogP  1.35880

基本信息 展开↓

CAS号:
814-75-5
3D弹球模型:
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分子式:
C4H7BrO
分子量:
151.00200
中文名称:
3-溴-2-丁酮
英文名称:
3-Bromo-2-butanone
中文别名:
3-溴-2-丁酮;
3-溴丁酮
英文别名:
3-Bromo-2-butanone;
3-bromobutan-2-one
精确分子量/精确质量:
149.96800
极性分子表面积/PSA:
17.07000
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:
MFCD00013538
EINECS:
212-404-6
PubChem:
24884602
BRN:
906773
InChI:
InChI=1/C4H7BrO/c1-3(5)4(2)6/h3H,1-2H3/t3-/m0/s1

生产制备方法及用途展开↓

制备方法


由丁酮- 溴化而得。将丁酮- 、氯酸钾和水加入反应锅中,加热到36℃,在搅拌下滴加溴,温度升至38℃,约3h加完。再继续保温搅拌1h。静置分层,取下层有机相用氯化镁和水洗涤,干燥,减压分馏,收集81-90℃(20kPa),馏分即得成品。

合成制备方法


由丁酮-[2]溴化而得。将丁酮-[2]、氯酸钾和水加入反应锅中,加热到36℃,在搅拌下滴加溴,温度升至38℃,约3h加完。再继续保温搅拌1h。静置分层,取下层有机相用氯化镁和水洗涤,干燥,减压分馏,收集81-90℃(20kPa),馏分即得成品。

用途简介


医药中间体

用途


医药中间体

物化性质展开↓

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

安全信息展开↓

包装等级:
III
风险类别:
8
危险类别码:
R36/37/38
安全说明:
S36/37/39-S26
RTECS号:
EL7005000
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:
Xn: Harmful;

合成路线查看所有的合成路线

  • 78-93-3

    2-丁酮

  • ~99%

  • 814-75-5

    3-溴-2-丁酮

  • 3017-68-3

    (Z)-2-溴-2-丁烯

  • ~86%

  • 814-75-5

    3-溴-2-丁酮

  • 78-93-3

    2-丁酮

  • ~80%

  • 2648-69-3

    3,3-dibromo-2-Butanone

  • +

  • 3479-86-5

    1,1-dibromo-butan-2-one

  • +

  • 816-40-0

    溴丁酮

  • +

  • 814-75-5

    3-溴-2-丁酮

化学图谱

  1. 3-溴-2-丁酮质谱(MS)

  2. 3-溴-2-丁酮核磁图(13CNMR)

  3. 3-溴-2-丁酮核磁图(1HNMR)

  4. 3-溴-2-丁酮红外图谱(IR1)

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毒理性展开↓

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 展开↓

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展开↓

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

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