(2S,4S)-(+)-4-溴甲基-2-苯基-1,3-二烷

(2S,4S)-(+)-4-溴甲基-2-苯基-1,3-二烷 基本信息
CAS号 94340-00-8 分子式 C11H13BrO2
分子量 257.12400 精确质量  256.01000
PSA  18.46000 LogP  2.88560

基本信息 展开↓

CAS号:
94340-00-8
分子式:
C11H13BrO2
分子量:
257.12400
中文名称:
(2S,4S)-(+)-4-溴甲基-2-苯基-1,3-二烷
英文名称:
(2S,4S)-4-(Bromomethyl)-2-phenyl-1,3-dioxane
中文别名:
(2S,4S)-(+)-4-溴甲基-2-苯基-1,3-二烷;
(2S,4S)-(+)-4-溴-2-苯基-1,3-二氧六环
英文别名:
(2S,4S)-4-(Bromomethyl)-2-phenyl-1,3-dioxane;
(2S,4S)-(+)-4-BROMOMETHYL-2-PHENYL-1,3-DIOXANE;
(2S,4S)-(+)-4-Bromomethyl-2-phenyl-1,3-dioxane,95%
精确分子量/精确质量:
256.01000
极性分子表面积/PSA:
18.46000
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:
MFCD04039765

物化性质展开↓

折射率:
1.553-1.555
存储条件/存储方法:

 

密闭于0-6 ºC阴凉干燥环境中

稳定性相关:

 

 

遵照规定使用和储存则不会分解。

其它信息:

 

1.       性状:无可用

2.       密度(g/mL,25/4):无可用

3.       相对蒸汽密度(g/mL,空气=1):无可用

4.       熔点(ºC):无可用

5.       沸点(ºC,常压):无可用

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:1.553-1.555

8.       闪点(ºC):无可用

9.       比旋光度(º):无可用

10.    自燃点或引燃温度(ºC):无可用

11.    蒸气压(kPa,25ºC):无可用

12.    饱和蒸气压(kPa,60ºC):无可用

13.    燃烧热(KJ/mol):无可用

14.    临界温度(ºC):无可用

15.    临界压力(KPa):无可用

16.    油水(辛醇/水)分配系数的对数值:无可用

17.    爆炸上限(%,V/V):无可用

18.    爆炸下限(%,V/V):无可用

19.    溶解性:无可用

安全信息展开↓

海关代码:
2934999090
危险类别码:
R36/37/38
安全说明:
S26-S36/37
危险标志:
Xi: Irritant;

合成路线查看所有的合成路线

  • 79413-94-8

    (2S,4S)-2-Phenyl-4-tosyloxymethyl-1,3-dioxan

  • ~98%

  • 94340-00-8

    (2S,4S)-(+)-4-溴甲基-2-苯基-1,3-二烷

毒理性展开↓

生态数据:

 

该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓

Name: (2S 4S)-(+)-4-Bromomethyl-2-phenyl-1 3-dio xane 95% Material Safety Data Sheet
Synonym:
CAS: 94340-00-8
Section 1 - Chemical Product   MSDS Name:(2S 4S)-(+)-4-Bromomethyl-2-phenyl-1 3-dio xane 95% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
94340-00-8 (2S,4S)-(+)-4-Bromomethyl-2-phenyl-1,3 95% unlisted
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.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. 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.
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.
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.

Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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# 94340-00-8: Personal Protective Equipment Eyes: Not available.
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: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
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: C11H13BrO2
Molecular Weight: 257.13

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, light.
Incompatibilities with Other Materials:
Acids.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen bromide.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 94340-00-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(2S,4S)-(+)-4-Bromomethyl-2-phenyl-1,3-dio xane - 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 36/37 Wear suitable protective clothing and
gloves.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 94340-00-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 94340-00-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 94340-00-8 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2934999090

概述:
2934999090. 其他杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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:58.52

2、   摩尔体积(m3/mol):186.9

3、   等张比容(90.2K):479.2

4、   表面张力(dyne/cm):43.1

5、   极化率10-24cm3):23.20

计算化学数据


1、   疏水参数计算参考值(XlogP):-3.8

2、   氢键供体数量:5

3、   氢键受体数量:7

4、   可旋转化学键数量:8

5、   拓扑分子极性表面积(TPSA):150

6、   重原子数量:22

7、   表面电荷:0

8、   复杂度:406

9、   同位素原子数量:0

10、   确定原子立构中心数量:2

11、   不确定原子立构中心数量:0

12、   确定化学键立构中心数量:0

13、   不确定化学键立构中心数量:0

14、   共价键单元数量:1

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    (2S,4S)-2-Phenyl-4-tosyloxymethyl-1,3-dioxan

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