(4S,5S)-(−)-2-甲基-5-苯基-噁唑啉-4-甲醇

(4S,5S)-(−)-2-甲基-5-苯基-噁唑啉-4-甲醇 基本信息
CAS号 53732-41-5 分子式 C11H13NO2
分子量 191.22600 精确质量  191.09500
PSA  41.82000 LogP  0.97280

等价的CAS号:

53732-41-5,64999-30-0,103797-03-1

基本信息 展开↓

CAS号:
53732-41-5
3D弹球模型:
立即前往扯扯看
分子式:
C11H13NO2
分子量:
191.22600
中文名称:
(4S,5S)-(−)-2-甲基-5-苯基-噁唑啉-4-甲醇
英文名称:
[(4S,5S)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol
中文别名:
(4S,5S)-(−)-2-甲基-5-苯基-噁唑啉-4-甲醇;
(4S,5S)-(-)-2-甲基-5-苯基-2-噁唑啉-4-甲醇;
(4S,5S)-(-)-2-甲基-5-苯基-噁唑啉-4-甲醇;
(4S,5S)-(-)-2-甲基-5-苯基-2-唑啉-4-甲醇;
(4S,5S)-(-)-4-羟甲基-2-甲基-5-苯基唑啉
英文别名:
[(4S,5S)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol;
(4S,5S)-(−)-2-Methyl-5-phenyl-2-oxazoline-4-methanol
精确分子量/精确质量:
191.09500
极性分子表面积/PSA:
41.82000
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:
MFCD00064825
EINECS:
258-730-2
PubChem:
24851283
BRN:
1212843
InChI:
The Key: NTCJMVHDZUBYNA-QWRGUYRKSA-N

物化性质展开↓

熔点:
61-65 °C(lit.)
存储条件/存储方法:

 

保持贮藏器密封

放入紧密的贮藏器内,储存在阴凉,干燥的地方

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:固体

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):61-65

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:
2934999090
安全说明:
22-24/25

合成路线查看所有的合成路线

  • 926-67-0

    O-ethyl ethanethioate

  • +

  • 3306-06-7

    2-amino-1-phenylpropane-1,3-diol

  • 53732-41-5

    (4S,5S)-(−)-2-甲基-5-苯基-噁唑啉-4-甲醇

  • 74104-28-2

    N-(3-hydroxy-1-oxo-1-phenylpropan-2-yl)acetamide

  • 53732-41-5

    (4S,5S)-(−)-2-甲基-5-苯基-噁唑啉-4-甲醇

  • 3313-19-7

    (1RS,2RS)-2-acetylamino-1-phenyl-propane-1,3-diol

  • 53732-41-5

    (4S,5S)-(−)-2-甲基-5-苯基-噁唑啉-4-甲醇

化学图谱

  1. (4S,5S)-(−)-2-甲基-5-苯基-噁唑啉-4-甲醇红外图谱(IR1)

  2. (4S,5S)-(−)-2-甲基-5-苯基-噁唑啉-4-甲醇红外图谱(IR2)

  3. (4S,5S)-(−)-2-甲基-5-苯基-噁唑啉-4-甲醇质谱(MS)

  4. (4S,5S)-(−)-2-甲基-5-苯基-噁唑啉-4-甲醇核磁图(13CNMR)

  5. (4S,5S)-(−)-2-甲基-5-苯基-噁唑啉-4-甲醇核磁图(1HNMR)

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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: (4S 5S)-(-)-2-Methyl-5-Phenyl-2-Oxa-Zoline-4-Methanol Material Safety Data Sheet
Synonym: None known
CAS: 53732-41-5
Section 1 - Chemical Product   MSDS Name:(4S 5S)-(-)-2-Methyl-5-Phenyl-2-Oxa-Zoline-4-Methanol Material Safety Data Sheet
Synonym:None known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
53732-41-5 (4S,5S)-(-)-2-Methyl-5-Phenyl-2-Oxa-Zo ca 100 258-730-2
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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. 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 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. 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:
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. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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# 53732-41-5: 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: almost white
Odor: none reported
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: C11H13NO2
Molecular Weight: 191.0965

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:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 53732-41-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(4S,5S)-(-)-2-Methyl-5-Phenyl-2-Oxa-Zoline-4-Methanol - 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: Not available.
Risk Phrases:
Safety Phrases:
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 53732-41-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 53732-41-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 53732-41-5 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:53.24

2、   摩尔体积(cm3/mol):160.2

3、   等张比容(90.2K):406.5

4、   表面张力(dyne/cm):41.4

5、   极化率:21.10

6、   介电常数:未确定

计算化学数据


1.疏水参数计算参考值(XlogP):0.7

2.氢键供体数量:1

3.氢键受体数量:3

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41.8

7.重原子数量:14

8.表面电荷:0

9.复杂度:221

10.同位素原子数量:0

11.确定原子立构中心数量:2

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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