(4-吗啉基苯甲基)苯并三唑

(4-吗啉基苯甲基)苯并三唑 基本信息
CAS号 461641-45-2 分子式 C17H18N4O
分子量 294.35100 精确质量  294.14800
PSA  43.18000 LogP  2.38120

基本信息 展开↓

CAS号:
461641-45-2
分子式:
C17H18N4O
分子量:
294.35100
中文名称:
(4-吗啉基苯甲基)苯并三唑
英文名称:
4-[benzotriazol-1-yl(phenyl)methyl]morpholine,4-[benzotriazol-2-yl(phenyl)methyl]morpholine
中文别名:
(4-吗啉基苯甲基)苯并三唑;
(4-吗啉基苯甲基)苯并三唑,BT1BT2异构体混合物;
(4-吗啉基苯甲基)苯并三唑,BT1 和 BT2 异构体混合物
英文别名:
4-[benzotriazol-1-yl(phenyl)methyl]morpholine,4-[benzotriazol-2-yl(phenyl)methyl]morpholine;
(4-MORPHOLINYLPHENYLMETHYL)BENZOTRIAZOLE , 95%, MIXTURE OF BT1 AND BT2 ISOMERS;
(4-morpholinylphenylmethyl)benzotriazole, mixture of bt1 and bt2 isomers
精确分子量/精确质量:
294.14800
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:
MFCD01321256
PubChem:
24870578

物化性质展开↓

密度:
1.28g/cm3
熔点:
100-106ºC(lit.)
沸点:
471.6ºC at 760 mmHg
闪点:
239ºC
折射率:
1.672

安全信息展开↓

危险类别码:
36/37/38
安全说明:
26-36
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。
S36:穿戴合适的防护服装。
危险标志:
Xi

MSDS 展开↓

    Version 1.3
    Regulation (EC) No 1907/2006

    1 - Product and Company Information

    Product Name        (4-MORPHOLINYLPHENYLMETHYL)BENZOTRIAZOLE    
    , 95%, MIXTURE OF BT1 AND BT2 ISOMERS

    2 - Hazards Identification

    SPECIAL INDICATION OF HAZARDS TO HUMANS AND THE ENVIRONMENT
    Irritating to eyes, respiratory system and skin.

    3 - Composition/Information on Ingredients

    Product Name        CAS #        EC no        Annex I    
    Index Number
    (4-MORPHOLINYLPHENYLMETHYL)BENZOTR None        None        None    
    IAZOLE,95%, MIXTURE OF BT1 AND
    BT2 ISOMERS
    Ingredient Name        Percent CAS #        EC no        Annex I    
    Index Number
    1-(4-MORPHOLINYLPHENYLMET        120803-36-3 None        None    
    HYL)BENZOTRIAZOLE
    2-(4-MORPHOLINYLPHENYLMET        None        None        None    
    HYL)BENZOTRIAZOLE
    Formula        C17H18N4O    
    Molecular Weight 294,3600 AMU

    4 - First Aid Measures

    AFTER INHALATION
    If inhaled, remove to fresh air. If not breathing give
    artificial respiration. If breathing is difficult, give oxygen.
    AFTER SKIN CONTACT
    In case of contact, immediately wash skin with soap and copious
    amounts of water.
    AFTER EYE CONTACT
    ALDRICH        www.molbase.com    
    In case of contact, immediately flush eyes with copious amounts
    of water for at least 15 minutes.
    AFTER INGESTION
    If swallowed, wash out mouth with water provided person is
    conscious. Call a physician.

    5 - Fire Fighting Measures

    EXTINGUISHING MEDIA
    Suitable: Water spray. Carbon dioxide, dry chemical powder, or
    appropriate foam.
    SPECIAL RISKS
    Specific Hazard(s): Emits toxic fumes under fire conditions.
    SPECIAL PROTECTIVE EQUIPMENT FOR FIREFIGHTERS
    Wear self-contained breathing apparatus and protective clothing
    to prevent contact with skin and eyes.

    6 - Accidental Release Measures

    PROCEDURE(S) OF PERSONAL PRECAUTION(S)
    Wear respirator, chemical safety goggles, rubber boots, and
    heavy rubber gloves.
    METHODS FOR CLEANING UP
    Sweep up, place in a bag and hold for waste disposal. Avoid
    raising dust. Ventilate area and wash spill site after material
    pickup is complete.

    7 - Handling and Storage

    HANDLING
    Directions for Safe Handling: Do not breathe dust. Avoid contact
    with eyes, skin, and clothing.
    STORAGE
    Conditions of Storage: Keep tightly closed. Store in a cool dry
    place.

    8 - Exposure Controls / Personal Protection

    ENGINEERING CONTROLS
    Safety shower and eye bath. Mechanical exhaust required.
    GENERAL HYGIENE MEASURES
    Wash thoroughly after handling. Wash contaminated clothing before
    reuse.
    PERSONAL PROTECTIVE EQUIPMENT
    Respiratory Protection: Use respirators and components tested and
    approved under appropriate government standards such as NIOSH (US)
    or CEN (EU). Where risk assessment shows air-purifying respirators
    are appropriate use a dust mask type N95 (US) or type P1 (EN 143)
    respirator.
    Hand Protection: Compatible chemical-resistant gloves.
    Eye Protection: Chemical safety goggles.

    9 - Physical and Chemical Properties
    ALDRICH        www.molbase.com    

    Appearance        Physical State: Solid    
    Property        Value        At Temperature or Pressure    
    pH N/A
    BP/BP Range        N/A    
    MP/MP Range        100,000. - 106,000 °    
    C.
    Flash Point        N/A    
    Flammability        N/A    
    Autoignition Temp        N/A    
    Oxidizing Properties N/A
    Explosive Properties N/A
    Explosion Limits        N/A    
    Vapor Pressure        N/A    
    Partition Coefficient N/A
    Viscosity        N/A    
    Vapor Density        N/A    
    Saturated Vapor Conc. N/A
    Evaporation Rate        N/A    
    Bulk Density        N/A    
    Decomposition Temp.        N/A    
    Solvent Content        N/A    
    Water Content        N/A    
    Surface Tension        N/A    
    Conductivity        N/A    
    Miscellaneous Data        N/A    
    Solubility        N/A    

    10 - Stability and Reactivity

    STABILITY
    Materials to Avoid: Strong oxidizing agents.
    HAZARDOUS DECOMPOSITION PRODUCTS
    Hazardous Decomposition Products: Carbon monoxide, Carbon dioxide,
    Nitrogen oxides.

    11 - Toxicological Information

    SIGNS AND SYMPTOMS OF EXPOSURE
    To the best of our knowledge, the chemical, physical, and
    toxicological properties have not been thoroughly investigated.
    ROUTE OF EXPOSURE
    Inhalation: Material is irritating to mucous membranes and upper
    respiratory tract.
    Multiple Routes: Causes eye and skin irritation. May be harmful
    by inhalation, ingestion, or skin absorption.

    12 - Ecological Information

    No data available.

    13 - Disposal Considerations

    SUBSTANCE DISPOSAL
    Dissolve or mix the material with a combustible solvent and burn
    in a chemical incinerator equipped with an afterburner and
    ALDRICH        www.molbase.com    
    scrubber. Observe all federal, state, and local environmental
    regulations.

    14 - Transport Information

    RID/ADR
    Non-hazardous for road transport.
    IMDG
    Non-hazardous for sea transport.
    IATA
    Non-hazardous for air transport.

    15 - Regulatory Information

    CLASSIFICATION AND LABELING ACCORDING TO EU DIRECTIVES
    INDICATION OF DANGER: Xi
    Irritant.
    R-PHRASES: 36/37/38
    Irritating to eyes, respiratory system and skin.
    S-PHRASES: 26-36
    In case of contact with eyes, rinse immediately with plenty of
    water and seek medical advice. Wear suitable protective
    clothing.
    Caution: Substance not yet fully tested (EU).

    16 - Other Information

    WARRANTY
    The above information is believed to be correct but does not
    purport to be all inclusive and shall be used only as a guide. The
    information in this document is based on the present state of our
    knowledge and is applicable to the product with regard to
    appropriate safety precautions. It does not represent any
    guarantee of the properties of the product. Inc.,
    shall not be held liable for any damage resulting from handling or
    from contact with the above product. See reverse side of invoice
    or packing slip for additional terms and conditions of sale.
    Copyright 2010 Co. License granted to make
    unlimitedpaper copies for internal use only.
    DISCLAIMER
    For R&D use only. Not for drug, household or other uses.
    ALDRICH        www.molbase.com    


SECTION 16 - ADDITIONAL INFORMATION
N/A

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:86.10

2、   摩尔体积(cm3/mol):229.7

3、   等张比容(90.2K)618.4

4、   表面张力(dyne/cm)52.5

5、   极化率(10-24cm3)34.13

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:0

3.氢键受体数量:8

4.可旋转化学键数量:6

5.互变异构体数量:无

6.拓扑分子极性表面积86.4

7.重原子数量:44

8.表面电荷:0

9.复杂度:695

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:2

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:2

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