3-溴-1,2-丙二醇

3-溴-1,2-丙二醇 基本信息
CAS号 4704-77-2 分子式 C3H7BrO2
分子量 154.99000 精确质量  153.96300
PSA  40.46000 LogP  -0.26550

等价的CAS号:

4704-77-2,14437-88-8,34637-21-3,137490-63-2

基本信息 展开↓

CAS号:
4704-77-2
3D弹球模型:
立即前往扯扯看
分子式:
C3H7BrO2
分子量:
154.99000
中文名称:
3-溴-1,2-丙二醇
英文名称:
3-bromopropane-1,2-diol
中文别名:
3-溴-1,2-丙二醇;
3-溴-1,2-并二酚
英文别名:
3-bromopropane-1,2-diol;
3-BROMO-1,2-PROPANEDIOL;
3-Bromo-1,2-propanediol
精确分子量/精确质量:
153.96300
极性分子表面积/PSA:
40.46000
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:
MFCD00004711
EINECS:
225-186-2
PubChem:
24853545
BRN:
1719124
InChI:
InChI=1/C3H7BrO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1

生产制备方法及用途展开↓

用途


用于羰基官能团保护剂。有机合成。

物化性质展开↓

密度:
1.789g/cm3
沸点:
254ºC at 760mmHg
闪点:
126.5ºC
折射率:
n20/D 1.518(lit.)
存储条件/存储方法:

密封储存,储存于阴凉、干燥的库房。冷藏温度4ºC

稳定性相关:

常温常压下稳定,避免与不相容材料接触。
与强氧化剂,酸性氯化物,酸酐反应。

其它信息:

1.      性状:无色或黄色粘稠液体

2.      密度(g/mL,20):1.771

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):未确定

5.      沸点(ºC,常压):未确定

6.      沸点(ºC,0.2mmHg):72-75

7.      折射率(n20/D)1.518

8.      闪点(ºC):>110

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(mPa,20ºC):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:
8
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
34
RTECS号:
TY3360000
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)。
:

合成路线查看所有的合成路线

  • 556-52-5

    (±)-环氧丙醇

  • ~95%

  • 4704-77-2

    3-溴-1,2-丙二醇

  • 107-18-6

    烯丙醇

  • ~82%

  • 4704-77-2

    3-溴-1,2-丙二醇

  • 3132-64-7

    环氧溴丙烷

  • ~42%

  • 4704-77-2

    3-溴-1,2-丙二醇

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
TY3360000
CHEMICAL NAME :
1,2-Propanediol, 3-bromo-
CAS REGISTRY NUMBER :
4704-77-2
BEILSTEIN REFERENCE NO. :
1719124
LAST UPDATED :
199712
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C3-H7-Br-O2
MOLECULAR WEIGHT :
155.01
WISWESSER LINE NOTATION :
Q1YQ1E

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
212 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value

MUTATION DATA

TYPE OF TEST :
Mutation in microorganisms
TEST SYSTEM :
Bacteria - Salmonella typhimurium
DOSE/DURATION :
5 umol/plate
REFERENCE :
JTEHD6 Journal of Toxicology and Environmental Health. (Hemisphere Pub., 1025 Vermont Ave., NW, Washington, DC 20005) V.1- 1975/76- Volume(issue)/page/year: 5,1149,1979
毒理学数据:

1、急性毒性:小鼠经腹腔LD50212mg/kg

2   致突变性

微生物鼠伤寒沙门氏菌突变:5μmol/plate

生态数据:

对水是极其危害的,即使是小量,对水体中的鱼和浮游生物是有毒害的。

MSDS 展开↓

Name: 3-Bromo-1 2-Propanediol 97% Material Safety Data Sheet
Synonym: Bromodeoxyglycerol; Alpha-Bromohydrin; Glycerol Bromohydrin; Monobromoglycerol
CAS: 4704-77-2
Section 1 - Chemical Product   MSDS Name:3-Bromo-1 2-Propanediol 97% Material Safety Data Sheet
Synonym:Bromodeoxyglycerol; Alpha-Bromohydrin; Glycerol Bromohydrin; Monobromoglycerol

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
4704-77-2 3-Bromo-1,2-Propanediol 97% 225-186-2
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
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.
Inhalation:
Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
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 to cool fire-exposed containers. 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. 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. Keep refrigerated. (Store below 4C/39F.)

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# 4704-77-2: 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:
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: Viscous liquid
Color: clear colorless to yellow - brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 72 - 75 deg C @ .20
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: > 110 deg C (> 230.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.7710g/cm3
Molecular Formula: C3H7BrO2
Molecular Weight: 154.99

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, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents, acid anhydrides, acid chlorides.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen bromide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 4704-77-2: TY3360000 LD50/LC50:
Not available.
Carcinogenicity:
3-Bromo-1,2-Propanediol - 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 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 4704-77-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4704-77-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4704-77-2 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):-0.3

2.氢键供体数量:2

3.氢键受体数量:2

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积40.5

7.重原子数量:6

8.表面电荷:0

9.复杂度:32

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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