3-苯基缩水甘油

3-苯基缩水甘油 基本信息
CAS号 98819-68-2 分子式 C9H10O2
分子量 150.17400 精确质量  150.06800
PSA  32.76000 LogP  1.11880

等价的CAS号:

21915-53-7,40641-81-4,98819-67-1,98819-68-2,99528-63-9,104196-23-8,105663-44-3,116661-35-9,91465-28-0

基本信息 展开↓

CAS号:
98819-68-2
3D弹球模型:
立即前往扯扯看
分子式:
C9H10O2
分子量:
150.17400
中文名称:
3-苯基缩水甘油
英文名称:
[(2R,3R)-3-phenyloxiran-2-yl]methanol
中文别名:
3-苯基缩水甘油;
((2R,3R)-3-苯基环氧乙烷-2-基)甲醇;
(2R,3R)-3-苯基甘油醇
英文别名:
[(2R,3R)-3-phenyloxiran-2-yl]methanol;
(2R,3R)-trans-3-phenyloxirane-2-methanol;
(+)-(2R,3S)-2,3-epoxycinnamyl alcohol;
(2R,3R)-2,3-epoxy-3-phenyl-1-propanol;
((2R,3R)-3-phenyloxiran-2-yl)methanol;
Oxiranemethanol,3-phenyl-,(2R-trans);
(+)-(2R,3R)-cinnamylalcohol 2,3-epoxide;
(+)-(2R,3R)-2,3-epoxycinnamyl alcohol;
3-Phenyloxiranemethanol (2R-trans);
(+)-((2R,3R)-trans-3-phenyloxiran-2-yl)methanol;
(2R,3R)-3-Phenylglycidol
精确分子量/精确质量:
150.06800
极性分子表面积/PSA:
32.76000
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:
MFCD00010838
InChI:
The Key: PVALSANGMFRTQM-BDAKNGLRSA-N

物化性质展开↓

密度:
1.182g/cm3
熔点:
49-53ºC
沸点:
277.5ºC at 760mmHg
闪点:
129.5ºC
折射率:
1.567
存储条件/存储方法:

 

 密闭于-20°C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):49-53

5.       沸点(ºC,常压):无可用

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:无可用

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:
2910900090
危险类别码:
R40
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

  • 1285721-36-9

    ((2R,4S)-4-((benzyloxy)methyl)-2-(2-(methylthio)ethyl)oxazolidin-3-yl)((2S,3R)-3-phenyloxiran-2-yl)methanone

  • ~96%

  • 98819-68-2

    3-苯基缩水甘油

  • 4407-36-7

    3-苯基丙-2-烯-1-醇

  • ~89%

  • 98819-68-2

    3-苯基缩水甘油

  • 958867-27-1

    958867-27-1

  • ~81%

  • 98819-68-2

    3-苯基缩水甘油

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
RR0511120
CHEMICAL NAME :
Oxiranemethanol, 3-phenyl-, (2R-trans)-
CAS REGISTRY NUMBER :
98819-68-2
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C9-H10-O2
MOLECULAR WEIGHT :
150.19

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

MUTATION DATA

TYPE OF TEST :
Sister chromatid exchange
TEST SYSTEM :
Rodent - hamster Lung
DOSE/DURATION :
625 umol/L
REFERENCE :
MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 278,289,1992
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: (2R 3R)-3-Phenyl Glycidol 96% (GC) Material Safety Data Sheet
Synonym: None Known
CAS: 98819-68-2
Section 1 - Chemical Product   MSDS Name:(2R 3R)-3-Phenyl Glycidol 96% (GC) Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
98819-68-2 (2R,3R)-3-Phenyl Glycidol 96% unlisted
Hazard Symbols: T C
Risk Phrases: 21/22 34 45 46

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful in contact with skin and if swallowed. Causes burns. May cause cancer. May cause heritable genetic damage.Corrosive.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye burns. May cause chemical conjunctivitis and corneal damage.
Skin:
Causes skin burns. May cause skin rash (in milder cases), and cold and clammy skin with cyanosis or pale color.
Ingestion:
May cause severe and permanent damage to the digestive tract. Causes gastrointestinal tract burns. May cause perforation of the digestive tract. May cause cardiac disturbances. The toxicological properties of this substance have not been fully investigated. May cause central nervous system effects. May cause systemic effects.
Inhalation:
Causes chemical burns to the respiratory tract. The toxicological properties of this substance have not been fully investigated.
Aspiration may lead to pulmonary edema. May cause cardiac abnormalities. May cause systemic effects. Central nervous system effects, which appear to predominate in acute cases are characterized by abnormal fatigue, memory difficulties and dizziness.
Chronic:
Effects may be delayed.

Section 4 - FIRST AID MEASURES
  Eyes: Get medical aid immediately. Do NOT allow victim to rub eyes or keep eyes closed. Extensive irrigation with water is required (at least 30 minutes).
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Destroy contaminated shoes.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. 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:

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. Containers may explode when heated. Non-combustible, substance itself does not burn but may decompose upon heating to produce corrosive and/or toxic fumes.
Extinguishing Media:
Substance is noncombustible; use agent most appropriate to extinguish surrounding fire.

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:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use only in a well-ventilated area. Minimize dust generation and accumulation. Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Do not ingest or inhale. Discard contaminated shoes.
Storage:
Store in a cool, dry place. Keep container closed when not in use.
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# 98819-68-2: 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: Powder
Color: very slightly yellow
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 applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C9H10O2
Molecular Weight: 150.18

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 98819-68-2: RR0511120 LD50/LC50:
Not available.
Carcinogenicity:
(2R,3R)-3-Phenyl Glycidol - 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
Shipping Name: CORROSIVE SOLID, N.O.S.*
Hazard Class: 8
UN Number: 1759
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, N.O.S.
Hazard Class: 8
UN Number: 1759
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, N.O.S.
Hazard Class: 8
UN Number: 1759
Packing group: III

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T C
Risk Phrases:
R 45 May cause cancer.
R 46 May cause heritable genetic damage.
R 21/22 Harmful in contact with skin and if
swallowed.
R 34 Causes burns.
Safety Phrases:
S 53 Avoid exposure - obtain special instructions
before use.
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 98819-68-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 98819-68-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 98819-68-2 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:2910900090

概述:
2910900090. 三节环环氧化物,环氧醇(酚,醚),包括其卤化,磺化,硝化或亚硝化的衍生物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:5.5%. 普通关税:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
2910900090. epoxides, epoxyalcohols, epoxyphenols and epoxyethers, with a three-membered ring, and their halogenated, sulphonated, nitrated or nitrosated derivatives. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. General tariff:30.0%

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:41.50

2、   摩尔体积(m3/mol):127.0

3、   等张比容(90.2K):339.1

4、   表面张力(dyne/cm):50.7

5、   极化率10-24cm3):16.45

计算化学数据


1、   疏水参数计算参考值(XlogP):0.8

2、   氢键供体数量:1

3、   氢键受体数量:2

4、   可旋转化学键数量:2

5、   拓扑分子极性表面积(TPSA):32.8

6、   重原子数量:11

7、   表面电荷:0

8、   复杂度:130

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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