反式-2-苄氨基环己醇

反式-2-苄氨基环己醇 基本信息
CAS号 40571-86-6 分子式 C13H19NO
分子量 205.29600 精确质量  205.14700
PSA  32.26000 LogP  2.47060

等价的CAS号:

40571-86-6,40571-87-7,51925-39-4,131164-07-3,141553-09-5

基本信息 展开↓

CAS号:
40571-86-6
3D弹球模型:
立即前往扯扯看
分子式:
C13H19NO
分子量:
205.29600
中文名称:
反式-2-苄氨基环己醇
英文名称:
(1R,2R)-2-(Benzylamino)cyclohexanol
中文别名:
反式-2-苄氨基环己醇;
反-2-苄氨基环己醇
英文别名:
(1R,2R)-2-(Benzylamino)cyclohexanol;
trans-2-(Benzylamino)cyclohexanol;
trans-2-Benzylamino-1-cyclohexanol
精确分子量/精确质量:
205.14700
极性分子表面积/PSA:
32.26000
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:
MFCD00145421
InChI:
InChI=1/C13H19NO/c15-13-9-5-4-8-12(13)14-10-11-6-2-1-3-7-11/h1-3,6-7,12-15H,4-5,8-10H2/t12-,13-/m0/s1

物化性质展开↓

密度:
1.06g/cm3
熔点:
69-72ºC
沸点:
69-72ºC
闪点:
118.8ºC
折射率:
1.559
其它信息:

1.       性状:粉末

2.       密度(g/mL,20ºC):未确定

3.       相对蒸汽密度(g/mL,空气=1): 未确定

4.       熔点(ºC):69-72

<SPAN style="mso-list: Igno

安全信息展开↓

安全说明:
S24/25
安全标志:
S24/25:防止皮肤和眼睛接触。

合成路线查看所有的合成路线

  • 286-20-4

    氧化环己烯

  • +

  • 100-46-9

    苯甲胺

  • ~99%

  • 40571-86-6

    反式-2-苄氨基环己醇

  • 286-20-4

    氧化环己烯

  • +

  • 125582-79-8

    N-benzyl-1,1,1-tributylplumbanamine

  • ~88%

  • 40571-86-6

    反式-2-苄氨基环己醇

  • 100-52-7

    苯甲醛

  • +

  • 5456-63-3

    反-2-氨基环己醇盐酸盐

  • 40571-86-6

    反式-2-苄氨基环己醇

MSDS 展开↓

Name: trans-2-Benzylamino-1-cyclohexanol 99+% Material Safety Data Sheet
Synonym: None
CAS: 40571-86-6
Section 1 - Chemical Product   MSDS Name:trans-2-Benzylamino-1-cyclohexanol 99+% Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
40571-86-6 trans-2-Benzylamino-1-cyclohexanol, 99 99+% unlisted
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:
Ingestion of large amounts may cause gastrointestinal irritation.
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:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists.
Ingestion:
Do not induce vomiting. If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid.
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 if cough or other symptoms appear.
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:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Wash hands before eating. Use with adequate ventilation. Avoid contact with skin and eyes. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate general or local explosion-proof ventilation to keep airborne levels to acceptable levels.
Exposure Limits CAS# 40571-86-6: 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: Solid
Color: very slightly yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 72 - 75 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:
Specific Gravity/Density:
Molecular Formula: C13H19NO
Molecular Weight: 205.30

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 40571-86-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
trans-2-Benzylamino-1-cyclohexanol, 99+% - 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 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 40571-86-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 40571-86-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 40571-86-6 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):1.9

2、   氢键供体数量:2

3、   氢键受体数量:1

4、   可旋转化学键数量:3

5、   拓扑分子极性表面积(TPSA):36.8

6、   重原子数量:15

7、   表面电荷:1

8、   复杂度:177

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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