(2S,4S)-(+)-4-溴甲基-2-苯基-1,3-二烷 | 94340-00-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二恶烷
• 中文名称: (2S,4S)-(+)-4-溴甲基-2-苯基-1,3-二烷
• 中文别名: (2S,4S)-(+)-4-溴-2-苯基-1,3-二氧六环
• 英文名称: (2S,4S)-(+)-4-bromomethyl-2-phenyl-1,3-dioxane
• 英文别名: 4-(Bromomethyl)-2-phenyl-1,3-dioxane；(2S,4S)-4-(bromomethyl)-2-phenyl-1,3-dioxane
• CAS: 94340-00-8
• 化学式: C₁₁H₁₃BrO₂
• 分子量: 257.127
• InChiKey: LZPOSTLTDVMAGB-QWRGUYRKSA-N

物化性质

• 稳定性/保质期：
  遵照规定使用和储存，则不会发生分解。

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090

SDS

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:

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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

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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.

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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:

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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.

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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.

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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.

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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.

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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

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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.

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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.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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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.

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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.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  (2S,4S)-(+)-4-溴甲基-2-苯基-1,3-二烷 在 正丁基锂 作用下， 反应 12.08h， 生成 3-<(S)-2',4'-<(S)-benzylidenedioxy>butyl>-3-<4''-(1''-ethoxyethoxy)butyl>-7,8-dimethyl-1,5-dihydro-2,4-benzodithiepin
  参考文献：
  名称：

  1,7-二氧杂螺[5.5]十一烷，4-羟基-1,7-二氧杂螺环[5.5]十一烷和3-羟基-1,7-二氧杂螺[5.5]十一烷的对映异构体的合成：橄榄果蝇的成分信息素1

  摘要：

  标题化合物的所有对映异构体（橄榄果蝇（Gmelin）信息素的成分）均由（）-苹果酸合成。

  DOI：

  10.1016/s0040-4020(01)91385-7
• 作为产物：
  描述：

  (2S,4S)-2-Phenyl-4-tosyloxymethyl-1,3-dioxan 在 碳酸氢钠 、 lithium bromide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 以97%的产率得到(2S,4S)-(+)-4-溴甲基-2-苯基-1,3-二烷
  参考文献：
  名称：

  1,7-二氧杂螺[5.5]十一烷，4-羟基-1,7-二氧杂螺环[5.5]十一烷和3-羟基-1,7-二氧杂螺[5.5]十一烷的对映异构体的合成：橄榄果蝇的成分信息素1

  摘要：

  标题化合物的所有对映异构体（橄榄果蝇（Gmelin）信息素的成分）均由（）-苹果酸合成。

  DOI：

  10.1016/s0040-4020(01)91385-7

文献信息

• Synthesis of the enantiomers of 1,7-dioxaspiro[5.5]undecane, 4-hydroxy-1,7-dioxaspirol[5.5]undecane and 3-hydroxy-1,7-dioxaspiroi[5.5]undecane
  作者：Kenji Mori、Hidenori Watanabe、Kazunori Yanagi、Masao Minobe

  DOI：10.1016/s0040-4020(01)91385-7

  日期：——

  All of the enantiomers of the title compounds, the components of the pheromone of the olive fruit fly ( Gmelin), were synthesized from ()-malic acid.

  标题化合物的所有对映异构体（橄榄果蝇（Gmelin）信息素的成分）均由（）-苹果酸合成。