2,3,4,6-四乙酰氧基-alpha-D-吡喃糖溴化物

2,3,4,6-四乙酰氧基-alpha-D-吡喃糖溴化物 基本信息
CAS号 3068-32-4 分子式 C14H19BrO9
分子量 411.19900 精确质量 　410.02100
PSA 　114.43000 LogP 　0.46440
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等价的CAS号：

572-09-8,3068-32-4,4026-32-8,6919-96-6,13242-53-0,14227-54-4,14795-18-7,19186-59-5,19285-38-2,21698-13-5,29907-26-4,53369-42-9,60619-58-1,61303-35-3,67337-79-5,69127-37-3,70749-15-4,72002-90-5,75247-30-2,75880-74-9,78418-57-2,102339-89-9,102339-90-2,103530-40-1,114028-03-4,114718-45-5,138514-70-2,138514-71-3
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目录
基本信息 物化性质 安全信息 合成路线 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
3068-32-4
3D弹球模型：
立即前往扯扯看
分子式：
C14H19BrO9
分子量：
411.19900
中文名称：
2,3,4,6-四乙酰氧基-alpha-D-吡喃糖溴化物
英文名称：
2,3,4,6-Tetra-O-acetyl-α-D-galactopyranosyl bromide
中文别名：
2,3,4,6-四乙酰氧基-alpha-D-吡喃糖溴化物;
四乙酰基-α-D-溴代半乳糖;
Α-溴代-2,3,4,6-四乙酰吡喃半乳糖;
1-溴代-2,3,4,6-四乙酰-Α-D-半乳糖;
2,3,4,6-O-四乙酰基-Α-D-溴代半乳糖;
溴代半乳糖;
乙酰溴代-α-D-水解乳糖;
1-溴代-2,3,4,6;
乙酰溴代-Α-D-水解乳糖;
2,3,4,6-四乙酰氧基-α-D-吡喃糖溴化物;
2,3,4,6-四乙酰基-Α-D-溴代吡喃半乳糖
英文别名：
2,3,4,6-Tetra-O-acetyl-α-D-galactopyranosyl bromide;
D-A-TETRAACETOBROMOGALACTOSE;
acetobromo-D-galactose;
acetic acid 4,5-diacetoxy-6-acetoxymethyl-2-bromotetrahydropyran-3-yl ester;
acetobromogalactose;
(2R,3S,4S,5R,6R)-2-(acetoxymethyl)-6-bromotetrahydro-2H-pyran-3,4,5-triyl triacetate;
ACETOBROMO-A-D-GALACTOSE;
tetraacetylbromogalactose;
2,3,4,6-Tetra-O-acetyl-alpha-D-galactopyranosyl bromide;
Acetobromo-α-D-galactose;
A-D-GALACTOPYRANOSYL BROMIDE;
2,3,4,6-Tetra-O-acetyl-a-D-galactopyranosyl bromide
精确分子量/精确质量：
410.02100
极性分子表面积/PSA：
114.43000
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：
MFCD00063686
EINECS：
221-324-0
PubChem：
24891250
BRN：
96671
InChI：
InChI=1/C14H19BrO9/c1-6(16)20-5-10-11(21-7(2)17)12(22-8(3)18)13(14(15)24-10)23-9(4)19/h10-14H,5H2,1-4H3/t10-,11+,12-,13-,14+/m0/s1

物化性质展开↓

外观与性状：
白色或类似白色
密度：
1.49 g/cm3
熔点：
83-85 °C
沸点：
412ºC at 760 mmHg
闪点：
203ºC
水溶解性：
Sparingly soluble
折射率：
1.503
存储条件/存储方法：

密封储存，储存于阴凉、干燥的库房。冷藏温度为-20 ºC。

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，碱，铝，镁反应。

其它信息：

1.      性状：白色或米色固体

2.      密度（g/mL,25℃）：未确定

3.      相对蒸汽密度（g/mL,空气=1）：未确定

4.      熔点（ºC）：83-85

5.      沸点（ºC,常压）：未确定

6.      沸点（ºC,0.05mmHg）：未确定

7.      折射率(n20/D)：未确定

8.      闪点（ºC）：未确定

9.      比旋光度（º）：210

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：溶于水

安全信息展开↓

WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R36/37/38
安全说明：
S26-S36-S37/39
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。
S36:穿戴合适的防护服装。
危险标志：
Xi: Irritant;

合成路线查看所有的合成路线

  • 59-23-4

    D-吡喃葡萄糖

  • +

  • 64-19-7

    乙酸

  • →

    ~99%

  • 3068-32-4

    2,3,4,6-四乙酰氧基-alpha-D-吡喃糖溴化物

  • 25878-60-8

    1,2,3,4,6-D-葡萄糖五乙酸酯

  • →

    ~99%

  • 3068-32-4

    2,3,4,6-四乙酰氧基-alpha-D-吡喃糖溴化物

  • 2872-65-3

    对甲氧基苯基 2,3,4,6-O-四乙酰基-beta-D-吡喃半乳糖苷

  • →

    ~98%

  • 3068-32-4

    2,3,4,6-四乙酰氧基-alpha-D-吡喃糖溴化物

MSDS 展开↓

Name: 2 3 4 6-Tetra-O-Acetyl-alpha-D-Galactopyranosyl Bromide 95% Material Safety Data Sheet
Synonym: Acetobromo-alpha-D-Galactose
CAS: 3068-32-4
Section 1 - Chemical Product   MSDS Name:2 3 4 6-Tetra-O-Acetyl-alpha-D-Galactopyranosyl Bromide 95% Material Safety Data Sheet
Synonym:Acetobromo-alpha-D-Galactose
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
3068-32-4 2,3,4,6-Tetra-O-Acetyl-alpha-D-Galacto 95% 221-324-0
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. 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.
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:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Minimize dust generation and accumulation. 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 dry area. Deep freeze (below -20C).
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# 3068-32-4: 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: Crystals
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 83-85 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: Slightly soluble.
Specific Gravity/Density:
Molecular Formula: C14H19BrO9
Molecular Weight: 411.21
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, dust generation, excess heat.
Incompatibilities with Other Materials:
Acids, aluminum, oxidizing agents, magnesium.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen bromide.
Hazardous Polymerization: Will not occur.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 3068-32-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,3,4,6-Tetra-O-Acetyl-alpha-D-Galactopyranosyl Bromide - Not listed by ACGIH, IARC, or NTP.
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# 3068-32-4: No information available.
Canada
CAS# 3068-32-4 is listed on Canada's DSL List.
CAS# 3068-32-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 3068-32-4 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）：1.5

2、   氢键供体数量：0

3、   氢键受体数量：9

4、   可旋转化学键数量：9

5、   互变异构体数量：

6、   拓扑分子极性表面积（TPSA）：114

7、   重原子数量：24

8、   表面电荷：0

9、   复杂度：507

10、   同位素原子数量：0

11、   确定原子立构中心数量：5

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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