B-苄基-9-硼杂双环[3.3.1]壬烷

B-苄基-9-硼杂双环[3.3.1]壬烷 基本信息
CAS号 53317-09-2 分子式 C15H21B
分子量 212.13800 精确质量  212.17400
PSA  0.00000 LogP  4.63770

基本信息 展开↓

CAS号:
53317-09-2
3D弹球模型:
立即前往扯扯看
分子式:
C15H21B
分子量:
212.13800
中文名称:
B-苄基-9-硼杂双环[3.3.1]壬烷
英文名称:
9-benzyl-9-borabicyclo[3.3.1]nonane
中文别名:
B-苄基-9-硼杂双环[3.3.1]壬烷;
B-苄基-9-BBN
英文别名:
9-benzyl-9-borabicyclo[3.3.1]nonane;
B-BENZYL-9-BORABICYCLO[3.3.1]NONANE;
B-Benzyl-9-BBN;
B-Benzyl-9-BBN solution;
9-benzyl-9-BBN;
benzyl 9-BBN;
9-benzyl-9-borabicyclo[3.3.1]-nonane
精确分子量/精确质量:
212.17400
极性分子表面积/PSA:
0.00000
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:
MFCD00191773
PubChem:
24864680
InChI:
InChI=1/C15H21B/c1-2-6-13(7-3-1)12-16-14-8-4-9-15(16)11-5-10-14/h1-3,6-7,14-15H,4-5,8-12H2

物化性质展开↓

密度:
0.906
沸点:
67ºC
闪点:
-19ºC
折射率:
1.518
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:无可用

2.       密度(g/mL,25/4):0.906

3.       相对蒸汽密度(g/mL,空气=1):无可用

4.       熔点(ºC):无可用

5.       沸点(ºC,常压):67

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:无可用

8.       闪点(ºC):-19

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:
2902909090
危险类别码:
R11;R19;R36/37
安全说明:
S16-S29-S33
危险标志:
F;Xi

合成路线查看所有的合成路线

  • 38050-71-4

    8-甲氧基-9-硼杂双环[3.3.1]壬烷

  • +

  • 6921-34-2

    苄基氯化镁

  • ~93%

  • 53317-09-2

    B-苄基-9-硼杂双环[3.3.1]壬烷

  • 100-39-0

    溴化苄

  • 53317-09-2

    B-苄基-9-硼杂双环[3.3.1]壬烷

  • 1204677-76-8

    1-(benzylsulfonyl)-3-fluorobenzene

  • 53317-09-2

    B-苄基-9-硼杂双环[3.3.1]壬烷

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↓


SECTION 1: Identification of the substance/mixture and of the company/undertaking
  Product identifiers
    Product name        : B-Benzyl-9-BBN solution    
    REACH No.        : A registration number is not available for this substance as the substance    
    or its uses are exempted from registration, the annual tonnage does not
    require a registration or the registration is envisaged for a later
    registration deadline.
  Relevant identified uses of the substance or mixture and uses advised against
    Identified uses        : Laboratory chemicals, Manufacture of substances    
  
  

SECTION 2: Hazards identification
  Classification of the substance or mixture
  Classification according to Regulation (EC) No 1272/2008
    Flammable liquids (Category 2), H225
    Substances and mixtures, which in contact with water, emit flammable gases (Category 2), H261
    Eye irritation (Category 2), H319
    Carcinogenicity (Category 2), H351
    Specific target organ toxicity - single exposure (Category 3), Respiratory system, H335
    For the full text of the H-Statements mentioned in this Section, see Section 16.
  Classification according to EU Directives 67/548/EEC or 1999/45/EC
    F Highly flammable        R11    
    Xn Harmful        R40    
    Xi Irritant        R36/37    
    R19, R14
    For the full text of the R-phrases mentioned in this Section, see Section 16.
  Label elements
  Labelling according Regulation (EC) No 1272/2008
    Pictogram
    Signal word        Danger    
    Hazard statement(s)
    H225        Highly flammable liquid and vapour.    
    H261        In contact with water releases flammable gases.    
    H319        Causes serious eye irritation.    
    H335        May cause respiratory irritation.    
    H351        Suspected of causing cancer.    
    Precautionary statement(s)
    P210        Keep away from heat/sparks/open flames/hot surfaces. - No smoking.    
    P231 + P232        Handle under inert gas. Protect from moisture.    
    P261        Avoid breathing vapours.    
    P281        Use personal protective equipment as required.    
    P305 + P351 + P338        IF IN EYES: Rinse cautiously with water for several minutes. Remove    
    contact lenses, if present and easy to do. Continue rinsing.
    P422        Store contents under inert gas.    
    Supplemental Hazard information (EU)
    EUH014        Reacts violently with water.    
    EUH019        May form explosive peroxides.    
  According to European Directive 67/548/EEC as amended.
    Hazard symbol(s)        F Highly flammable    
    Xn Harmful
    R-phrase(s)
    R11        Highly flammable.    
    R14        Reacts violently with water.    
    R19        May form explosive peroxides.    
    R36/37        Irritating to eyes and respiratory system.    
    R40        Limited evidence of a carcinogenic effect.    
    S-phrase(s)
    S16        Keep away from sources of ignition - No smoking.    
    S26        In case of contact with eyes, rinse immediately with plenty of water and    
    seek medical advice.
    S36/37        Wear suitable protective clothing and gloves.    
  Other hazards - none

SECTION 3: Composition/information on ingredients
  Mixtures
    Formula        : C15H21B    
    Molecular Weight        : 212,14 g/mol    
  Hazardous ingredients according to Regulation (EC) No 1272/2008
    Component        Classification        Concentration    
  Tetrahydrofuran
    CAS-No.        109-99-9        Flam. Liq. 2; Eye Irrit. 2; Carc.        <= 100 %    
    EC-No.        203-726-8        2; STOT SE 3; H225, H319,    
    Index-No.        603-025-00-0        H335, H351, EUH019    
    Registration number        01-2119444314-46-XXXX    
  Hazardous ingredients according to Directive 1999/45/EC
    Component        Classification        Concentration    
  Tetrahydrofuran
    CAS-No.        109-99-9        F, Xn, Carc.Cat.3, R11 - R19 -        <= 100 %    
    EC-No.        203-726-8        R40 - R36/37    
    Index-No.        603-025-00-0    
    Registration number        01-2119444314-46-XXXX    
    For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

SECTION 4: First aid measures
  Description of first aid measures
  General advice
    Consult a physician. Show this safety data sheet to the doctor in attendance.
  If inhaled
    If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
  In case of skin contact
    Wash off with soap and plenty of water. Consult a physician.
  In case of eye contact
    Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
  If swallowed
    Do NOT induce vomiting. Never give anything by mouth to an unconscious person. Rinse mouth with
    water. Consult a physician.
  Most important symptoms and effects, both acute and delayed
    The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
    section 11
  Indication of any immediate medical attention and special treatment needed
    no data available

SECTION 5: Firefighting measures
  Extinguishing media
  Suitable extinguishing media
    Dry powder
  Special hazards arising from the substance or mixture
    no data available
  Advice for firefighters
    Wear self contained breathing apparatus for fire fighting if necessary.
  Further information
    no data available

SECTION 6: Accidental release measures
  Personal precautions, protective equipment and emergency procedures
    Use personal protective equipment. Avoid breathing vapours, mist or gas. Ensure adequate ventilation.
    Remove all sources of ignition. Evacuate personnel to safe areas. Beware of vapours accumulating to
    form explosive concentrations. Vapours can accumulate in low areas.
    For personal protection see section 8.
  Environmental precautions
    Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
  Methods and materials for containment and cleaning up
    Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and
    place in container for disposal according to local regulations (see section 13). Do not flush with water.
  Reference to other sections
    For disposal see section 13.

SECTION 7: Handling and storage
  Precautions for safe handling
    Avoid contact with skin and eyes. Avoid inhalation of vapour or mist.
    Keep away from sources of ignition - No smoking.Take measures to prevent the build up of electrostatic
    charge.
    For precautions see section 2.2.
  Conditions for safe storage, including any incompatibilities
    Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are
    opened must be carefully resealed and kept upright to prevent leakage.
    Never allow product to get in contact with water during storage.
    Store under inert gas. Dry residue is explosive. Air sensitive.
  Specific end use(s)
    Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

SECTION 8: Exposure controls/personal protection
  Control parameters
  Components with workplace control parameters
  Exposure controls
  Appropriate engineering controls
    Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
    at the end of workday.
  Personal protective equipment
  Eye/face protection
    Face shield and safety glasses Use equipment for eye protection tested and approved under
    appropriate government standards such as NIOSH (US) or EN 166(EU).
  Skin protection
    Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
    (without touching glove's outer surface) to avoid skin contact with this product. Dispose of
    contaminated gloves after use in accordance with applicable laws and good laboratory practices.
    Wash and dry hands.
    The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
    the standard EN 374 derived from it.
  Body Protection
    Complete suit protecting against chemicals, Flame retardant antistatic protective clothing, The type
    of protective equipment must be selected according to the concentration and amount of the
    dangerous substance at the specific workplace.
  Respiratory protection
    Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator
    with multi-purpose combination (US) or type AXBEK (EN 14387) respirator cartridges as a backup
    to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air
    respirator. Use respirators and components tested and approved under appropriate government
    standards such as NIOSH (US) or CEN (EU).
  Control of environmental exposure
    Prevent further leakage or spillage if safe to do so. Do not let product enter drains.

SECTION 9: Physical and chemical properties
  Information on basic physical and chemical properties
    a) Appearance        Form: liquid    
    b) Odour        no data available    
    c) Odour Threshold        no data available    
    d) pH        no data available    
    e) Melting point/freezing        no data available    
    point
    f) Initial boiling point and 65,0 - 67,0 °C
    boiling range
    g) Flash point        -17 °C - closed cup    
    h) Evapouration rate        no data available    
    i) Flammability (solid, gas) no data available
    j) Upper/lower        Upper explosion limit: 11,8 %(V)    
    flammability or        Lower explosion limit: 1,8 %(V)    
    explosive limits
    k) Vapour pressure        no data available    
    l) Vapour density        no data available    
    m) Relative density        0,906 g/cm3 at 25 °C    
    n) Water solubility        no data available    
    o) Partition coefficient: n- no data available
    octanol/water
    p) Auto-ignition        no data available    
    temperature
    q) Decomposition        no data available    
    temperature
    r) Viscosity        no data available    
    s) Explosive properties        no data available    
    t) Oxidizing properties        no data available    
  Other safety information
    no data available

SECTION 10: Stability and reactivity
  Reactivity
    no data available
  Chemical stability
    Stable under recommended storage conditions.
  Possibility of hazardous reactions
    Reacts violently with water.
  Conditions to avoid
    Heat, flames and sparks. Extremes of temperature and direct sunlight. Exposure to moisture.
  Incompatible materials
    Oxidizing agents, Oxygen
  Hazardous decomposition products
    Other decomposition products - no data available
    In the event of fire: see section 5

SECTION 11: Toxicological information
  Information on toxicological effects
  Acute toxicity
  Skin corrosion/irritation
    no data available
  Serious eye damage/eye irritation
    no data available
  Respiratory or skin sensitisation
    no data available
  Germ cell mutagenicity
    no data available
  Carcinogenicity
    IARC:        No component of this product present at levels greater than or equal to 0.1% is identified as    
    probable, possible or confirmed human carcinogen by IARC.
  Reproductive toxicity
    no data available
  Specific target organ toxicity - single exposure
    no data available
  Specific target organ toxicity - repeated exposure
    no data available
  Aspiration hazard
    no data available
  Additional Information
    RTECS: Not available
    Central nervous system depression, Cough, chest pain, Difficulty in breathing, Exposure to high airborne
    concentrations can cause anesthetic effects., To the best of our knowledge, the chemical, physical, and
    toxicological properties have not been thoroughly investigated.

SECTION 12: Ecological information
  Toxicity
    no data available
  Persistence and degradability
    no data available
  Bioaccumulative potential
    no data available
  Mobility in soil
    no data available
  Results of PBT and vPvB assessment
    PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
  Other adverse effects
    no data available

SECTION 13: Disposal considerations
  Waste treatment methods
  Product
    Burn in a chemical incinerator equipped with an afterburner and scrubber but exert extra care in igniting
    as this material is highly flammable. Offer surplus and non-recyclable solutions to a licensed disposal
    company.
  Contaminated packaging
    Dispose of as unused product.

SECTION 14: Transport information
  UN number
    ADR/RID: 2924        IMDG: 2924        IATA: 2924    
  UN proper shipping name
    ADR/RID: FLAMMABLE LIQUID, CORROSIVE, N.O.S.
    IMDG: FLAMMABLE LIQUID, CORROSIVE, N.O.S.
    IATA:        Flammable liquid, corrosive, n.o.s.    
  Transport hazard class(es)
    ADR/RID: 3 (8)        IMDG: 3 (8)        IATA: 3 (8)    
  Packaging group
    ADR/RID: II        IMDG: II        IATA: II    
  Environmental hazards
    ADR/RID: no        IMDG Marine pollutant: no        IATA: no    
  Special precautions for user
    no data available



SECTION 15 - REGULATORY INFORMATION
N/A


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2902909090

概述:
2902909090. 其他芳香烃. 增值税率:17.0%. 退税率:9.0%. 监管条件:无. 最惠国关税:2.0%. 普通关税:30.0%
申报要素:
品名, 成分含量
摘要/Summary:
2902909090 other aromatic hydrocarbons。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:2.0%。General tariff:30.0%

分子结构与计算化学数据展开↓

分子结构数据


1、   疏水参数计算参考值(XlogP):5

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:3

5、   拓扑分子极性表面积(TPSA):34.2

6、   重原子数量:23

7、   表面电荷:0

8、   复杂度:366

9、   同位素原子数量:0

10、   确定原子立构中心数量:0

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

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:0

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0

7.重原子数量:16

8.表面电荷:0

9.复杂度:198

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: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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