(R,R)-(-)-N,N’-双(3,5-二叔丁基亚水杨基)-1,2-环己二胺钴(II)

(R,R)-(-)-N,N’-双(3,5-二叔丁基亚水杨基)-1,2-环己二胺钴(II) 基本信息
CAS号 176763-62-5 分子式 C36H52CoN2O2
分子量 603.74300 精确质量  603.33600
PSA  43.18000 LogP  8.28320

等价的CAS号:

176763-62-5,188264-84-8,371258-71-8,201556-02-7,478944-44-4

基本信息 展开↓

CAS号:
176763-62-5
3D弹球模型:
立即前往扯扯看
分子式:
C36H52CoN2O2
分子量:
603.74300
中文名称:
(R,R)-(-)-N,N’-双(3,5-二叔丁基亚水杨基)-1,2-环己二胺钴(II)
英文名称:
(R,R)-(-)-N,N‘-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediaminocobalt(II)
中文别名:
(R,R)-(-)-N,N’-双(3,5-二叔丁基亚水杨基)-1,2-环己二胺钴(II);
(R,R)-(-)-N,N'-双(3,5-二叔丁基亚水杨基)-1,2-环己基二胺钴;
(1R,2R)-(-)-1,2-环己烷二氨基-N,N'-双(3,5-二丁基亚水杨基)钴(Ⅱ);
(1R,2R)-环己二胺-N,N-双(3,5-二叔丁基水杨烯)钴;
(R,R)-(-)-N,N'-双(3,5-二叔丁基亚水杨基)-1,2-环己二胺钴(II)
英文别名:
(R,R)-(-)-N,N‘-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediaminocobalt(II);
(R,R)-(-)-N,N′-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediaminocobalt(II);
(R,R)-(-)-N,N'-BIS(3,5-DI-TERT-BUTYLSALICYLIDENE)-1,2-CYCLOHEXANEDIAMINO-COBALT(II)
精确分子量/精确质量:
603.33600
极性分子表面积/PSA:
43.18000
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:
MFCD01631277
PubChem:
24871023
InChI:
InChI=1/C36H54N2O2.Co/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;/h17-22,29-30,39-40H,13-16H2,1-12H3;/b37-21+,38-22+;/t29-,30-;/m1./s1

物化性质展开↓

外观与性状:
橙色至红色-棕色粉末
熔点:
>350ºC(lit.)
存储条件/存储方法:

保存方法:密闭,阴凉,干燥处

稳定性相关:

避氧化物

其它信息:

1.      性状:橘黄色到棕色粉末

2.      密度(g/mL,20):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):>350

5.      沸点(ºC,常压):未确定

6.      沸点(ºC4 mmHg):未确定

7.      折射率:未确定

8.      闪点(ºF4 mmHg):未确定

9.      比旋光度(º):未确定

10.   自燃点或引燃温度(ºC):未确定

11.   蒸气压(kPa,25ºC):未确定

12.   饱和蒸气压(kPa,60ºC):未确定

13.   燃烧热(KJ/mol):未确定

14.   临界温度(ºC):未确定

15.   临界压力(KPa):未确定

16.   油水(辛醇/水)分配系数的对数值:未确定

17.   爆炸上限(%,V/V):未确定

18.   爆炸下限(%,V/V):未确定

19.   溶解性:不能溶解于水

安全信息展开↓

危险类别码:
R20/21/22
安全说明:
36/37/39
安全标志:
:
危险标志:
Xn: Harmful;

合成路线查看所有的合成路线

  • 6147-53-1

    乙酸钴,四水

  • +

  • 135616-40-9

    (R,R)-(-)-N,N-双(3,5-二叔丁亚水杨基)-1,2-环己烷

  • ~98%

  • 176763-62-5

    (R,R)-(-)-N,N’-双(3,5-二叔丁基亚水杨基)-1,2-环己二胺钴(II)

  • 6147-53-1

    乙酸钴,四水

  • +

  • 151433-25-9

    Phenol,2,2'-[(1R,2R)-1,2-cyclohexanediylbis(nitrilomethylidyne)]bis[4,6-bis(1,1-dimethylethyl)-

  • ~96%

  • 176763-62-5

    (R,R)-(-)-N,N’-双(3,5-二叔丁基亚水杨基)-1,2-环己二胺钴(II)

  • 37942-07-7

    3,5-二叔丁基水杨醛

  • +

  • 20439-47-8

    左旋-反式-1,2-环己二胺

  • +

  • 6147-53-1

    乙酸钴,四水

  • ~80%

  • 176763-62-5

    (R,R)-(-)-N,N’-双(3,5-二叔丁基亚水杨基)-1,2-环己二胺钴(II)

MSDS 展开↓


Section 1: Product Identification
   Chemical Name:       (1R,2R)-(-)-1,2-Cyclohexanediamino-N,N'-bis(3,5-di-t-butylsalicylidene)cobalt (II)    
   CAS Registry Number:       176763-62-5    
   Formula:       C36H52CoN2O2    
   EINECS Number:       none    
   Chemical Family:       organometallic complexes    
   Synonym:       none    

Section 2: Composition and Information on Ingredients
   Ingredient       CAS Number       Percent       ACGIH (TWA)       OSHA (PEL)    
   Title Compound       176763-62-5       100%       0.02mg/m3 (as Co)       no data    

Section 3: Hazards Identification
   Causes irritation of eyes, skin, and respiratory tract. May cause lung disease, polycythemia, congestive failure,
   Emergency Overview:
   and enlargement of the thyroid. Limited evidence of a carcinogenic effect.
   Primary Routes of Exposure:       Skin and eyes, ingestion and dust inhalation.    
   Eye Contact:       Causes irritation, redness, and pain.    
   Skin Contact:       May cause dermatitis. Causes irritation to skin. Symptoms include redness, itching, and pain.    
   Causes irritation to the respiratory tract. Symptoms may include coughing, shortness of breath, nausea,
   Inhalation:
   respiratory hypersensitivity, asthma.
   Causes abdominal pain, nausea, vomiting, flushing of the face and ears, mild hypo tension, rash, and ringing
   Ingestion:
   in the ears.
   Irritating to skin, eyes and respiratory tract. Causes abdominal pain, nausea, vomiting, coughing, and
   Acute Health Affects:
   shortness of breath.
   Repeated oral administration of cobalt salts may reduce thyroid activity, cause blood disease, and damage
   Chronic Health Affects:       kidney, heart and lungs. Prolonged or repeated skin exposure may cause dermatitis. Limited evidence of a    
   carcinogenic effect.
   NTP:       No    
   IARC:       No    
   OSHA:       No    

SECTION 4: First Aid Measures
   Immediately flush the eyes with copious amounts of water for at least 10-15 minutes. A victim may need
   Eye Exposure:
   assistance in keeping their eye lids open. Get immediate medical attention.
   Wash the affected area with water. Remove contaminated clothes if necessary. Seek medical assistance if
   Skin Exposure:
   irritation persists.
   Remove the victim to fresh air. Closely monitor the victim for signs of respiratory problems, such as difficulty
   Inhalation:
   in breathing, coughing, wheezing, or pain. In such cases seek immediate medical assistance.
   Seek medical attention immediately. Keep the victim calm. Give the victim water (only if conscious). Induce
   Ingestion:
   vomiting only if directed by medical personnel.

SECTION 5: Fire Fighting Measures
   Flash Point:       not applicable    
   Autoignition Temperature:       none    
   Explosion Limits:       none    
   Extinguishing Medium:       carbon dioxide, foam or dry powder    
   If this product is involved in a fire, fire fighters should be equipped with a NIOSH approved positive pressure
   Special Fire Fighting Procedures:
   self- contained breathing apparatus and full protective clothing.
   Hazardous Combustion and       If involved in a fire this material may emit toxic organic fumes.    
   Decomposion Products:
   Unusual Fire or Explosion Hazards: No unusual fire or explosion hazards.

SECTION 6: Accidental Release Measures
   Small spills can be mixed with vermiculite, sodium carbonate or other suitable non combustible adsorbent and
   Spill and Leak Procedures:
   swept up.

SECTION 7: Handling and Storage
   Handling and Storage:       Store in a tightly sealed container away from heat and direct sunlight.    

SECTION 8: Exposure Controls and Personal Protection
   Eye Protection:       Always wear approved safety glasses when handling a chemical substance in the laboratory.    
   Skin Protection:       Wear protective clothing and gloves.    
   Ventilation:       Material may form a fine dust. If possible, handle the material in an efficient fume hood.    
   If ventilation is not available a respirator should be worn. The use of respirators requires a Respirator
   Respirator:
   Protection Program to be in compliance with 29 CFR 1910.134.
   Ventilation:       Material may form a fine dust. If possible, handle the material in an efficient fume hood.    
   Additional Protection:       No additional protection required.    

SECTION 9: Physical and Chemical Properties
   Color and Form:       red-brown pwdr.    
   Molecular Weight:       603.76    
   Melting Point:       406-412°C    
   Boiling Point:       no data    
   Vapor Pressure:       not applicable    
   Specific Gravity:       no data    
   Odor:       none    
   Solubility in Water:       insoluble    

SECTION 10: Stability and Reactivity
   Stability:       air and moisture stable    
   Hazardous Polymerization:       no hazardous polymerization    
   Conditions to Avoid:       none    
   Incompatibility:       oxidizing agents    
   Decomposition Products:       carbon dioxide, carbon monoxide, nitrogen oxides, organic fumes, and cobalt oxide.    

SECTION 11: Toxicological Information
   RTECS Data:       No information available in the RTECS files.    
   Carcinogenic Effects:       Possible carcinogen    
   Mutagenic Effects:       No data    
   Tetratogenic Effects:       No data    

SECTION 12: Ecological Information
   Ecological Information:       No information available    

SECTION 13: Disposal Considerations
   Disposal:       Dispose of according to local, state and federal regulations.    

SECTION 14: Transportation
   Shipping Name (CFR):       Non-hazardous    
   Hazard Class (CFR):       NA    
   Additional Hazard Class (CFR):       NA    
   Packaging Group (CFR):       NA    
   UN ID Number (CFR):       NA    
   Shipping Name (IATA):       Non-hazardous    
   Hazard Class (IATA):       NA    
   Additional Hazard Class (IATA):       NA    
   Packaging Group (IATA):       NA    
   UN ID Number (IATA):       NA    

SECTION 15: Regulatory Information
   TSCA:       Not listed in the TSCA inventory.    
   SARA (Title 313):       Title compound: See category N096 for reporting.    
   Second Ingredient:       None    


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):无

2.氢键供体数量:2

3.氢键受体数量:4

4.可旋转化学键数量:4

5.互变异构体数量:6

6.拓扑分子极性表面积58.2

7.重原子数量:41

8.表面电荷:0

9.复杂度:1120

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:2

14.不确定化学键立构中心数量:0

15.共价键单元数量:2

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  • 6147-53-1

    乙酸钴,四水

  • 135616-40-9

    (R,R)-(-)-N,N-双(3,5-二叔丁亚水杨基)-1,2-环己烷

  • 37942-07-7

    3,5-二叔丁基水杨醛

  • 20439-47-8

    左旋-反式-1,2-环己二胺

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