1-(顺-3-氯烯丙基),5,7-三氮杂-1-氮鎓金刚烷氯化物

1-(顺-3-氯烯丙基),5,7-三氮杂-1-氮鎓金刚烷氯化物 基本信息
CAS号 51229-78-8 分子式 C9H16ClN4.Cl
分子量 251.16028 精确质量  250.07520
PSA  9.72000 LogP  -2.97600

基本信息 展开↓

CAS号:
51229-78-8
3D弹球模型:
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分子式:
C9H16ClN4.Cl
分子量:
251.16028
中文名称:
1-(顺-3-氯烯丙基),5,7-三氮杂-1-氮鎓金刚烷氯化物
英文名称:
3,5,7-Triaza-1-azoniatricyclo[3.3.1.13,7]decane, 1-[(2Z)-3-chloro-2-propen-1-yl]-, chloride (1:1)
中文别名:
1-(顺-3-氯烯丙基),5,7-三氮杂-1-氮鎓金刚烷氯化物;
顺-1-(3-氯烯丙基)-3,5,7-三氮杂-1-氮翁金刚烷氯化物;
(Z)-1-(3-氯-2-丙烯基)-3,5,7-三氮杂-1-氮翁三环[3.3.1.L3,7]癸烷氯化物
英文别名:
3,5,7-Triaza-1-azoniatricyclo[3.3.1.13,7]decane, 1-[(2Z)-3-chloro-2-propen-1-yl]-, chloride (1:1);
3,5,7-Triaza-1-azoniatricyclo[3.3.1.13,7]decane, 1-(3-chloro-2-propenyl)-, chloride, (Z)-;
3,5,7-Triaza-1-azoniatricyclo[3.3.1.13,7]decane, 1-[(2Z)-3-chloro-2-propenyl]-, chloride (9CI);
1,3,5,7-Tetraazatricyclo[3.3.1.13,7]decane, 3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane deriv.;
Dowicil 200;
cis-1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride;
cis-1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantantane chloride
精确分子量/精确质量:
250.07520
极性分子表面积/PSA:
9.72000
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。
InChI:
The Key: OQTBSZRUNPPCOH-ODZAUARKSA-M

物化性质展开↓

外观与性状:
固体
熔点:
178-210ºC

安全信息展开↓

海关代码:
2933990090
危险类别码:
R11
安全说明:
16-36
危险标志:
F,Xn

MSDS 展开↓


SECTION 1: Identification of the substance/mixture and of the company/undertaking
  Product identifiers
    Product name        : 1-(cis-3-Chloroallyl)-3,5,7-triaza-1-    
    azoniaadamantane chloride
    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.
    CAS-No.        : 51229-78-8    
  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 solids (Category 2), H228
    Acute toxicity, Oral (Category 4), H302
    Skin irritation (Category 2), H315
    Skin sensitisation (Category 1), H317
    Reproductive toxicity (Category 2), H361d
    Chronic aquatic toxicity (Category 2), H411
    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    
    R63
    Xn Harmful        R22    
    Xi Irritant        R38    
    R43
    N Dangerous for the        R51/53    
    environment
    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        Warning    
    Hazard statement(s)
    H228        Flammable solid.    
    H302        Harmful if swallowed.    
    H315        Causes skin irritation.    
    H317        May cause an allergic skin reaction.    
    H361d        Suspected of damaging the unborn child.    
    H411        Toxic to aquatic life with long lasting effects.    
    Precautionary statement(s)
    P210        Keep away from heat/sparks/open flames/hot surfaces. - No smoking.    
    P273        Avoid release to the environment.    
    P280        Wear protective gloves.    
    Supplemental Hazard        none    
    Statements
  Other hazards - none

SECTION 3: Composition/information on ingredients
  Substances
    Formula        : C9H16Cl2N4    
    Molecular Weight        : 251,16 g/mol    
    CAS-No.        : 51229-78-8    
  Hazardous ingredients according to Regulation (EC) No 1272/2008
    Component        Classification        Concentration    
  cis-1-(3-chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride
    CAS-No.        51229-78-8        Flam. Sol. 2; Acute Tox. 4;        <= 100 %    
    Index-No.        612-251-00-9        Skin Irrit. 2; Skin Sens. 1;    
    Repr. 2; Aquatic Chronic 2;
    H228, H302, H315, H317,
    H361d, H411
  Hazardous ingredients according to Directive 1999/45/EC
    Component        Classification        Concentration    
  cis-1-(3-chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride
    CAS-No.        51229-78-8        F, Xn, N, Repr.Cat.3, R11 -        <= 100 %    
    Index-No.        612-251-00-9        R22 - R38 - R43 - R63 -    
    R51/53
    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
    Flush eyes with water as a precaution.
  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
    Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
  Special hazards arising from the substance or mixture
    Carbon oxides, nitrogen oxides (NOx), Hydrogen chloride gas
  Advice for firefighters
    Wear self contained breathing apparatus for fire fighting if necessary.
  Further information
    Use water spray to cool unopened containers.

SECTION 6: Accidental release measures
  Personal precautions, protective equipment and emergency procedures
    Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
    adequate ventilation. Remove all sources of ignition. Evacuate personnel to safe areas. Avoid breathing
    dust.
    For personal protection see section 8.
  Environmental precautions
    Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the
    environment must be avoided.
  Methods and materials for containment and cleaning up
    Sweep up and shovel. 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). Keep
    in suitable, closed containers for disposal. Contain spillage, pick up with an electrically protected vacuum
    cleaner or by wet-brushing and transfer to a container for disposal according to local regulations (see
    section 13).
  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 formation of dust and aerosols.
    Provide appropriate exhaust ventilation at places where dust is formed.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.
    Moisture 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 particle
    respirator type N100 (US) or type P3 (EN 143) 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. Discharge into
    the environment must be avoided.

SECTION 9: Physical and chemical properties
  Information on basic physical and chemical properties
    a) Appearance        Form: solid    
    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 no data available
    boiling range
    g) Flash point        no data available    
    h) Evapouration rate        no data available    
    i) Flammability (solid, gas) The substance or mixture is a flammable solid with the category 2.
    j) Upper/lower        no data available    
    flammability or
    explosive limits
    k) Vapour pressure        no data available    
    l) Vapour density        no data available    
    m) Relative density        no data available    
    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
    no data available
  Conditions to avoid
    Heat, flames and sparks. Extremes of temperature and direct sunlight.
  Incompatible materials
    Strong oxidizing agents
  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
    LD50 Oral - rat - 1.550 mg/kg
    LD50 Dermal - rabbit - > 4.000 mg/kg
  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
    Suspected human reproductive toxicant
  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
    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
    Toxic to aquatic life with long lasting effects.

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: 1325        IMDG: 1325        IATA: 1325    
  UN proper shipping name
    ADR/RID: FLAMMABLE SOLID, ORGANIC, N.O.S. (1-(cis-3-Chloroallyl)-3,5,7-triaza-1-
    azoniaadamantane chloride)
    IMDG: FLAMMABLE SOLID, ORGANIC, N.O.S. (1-(cis-3-Chloroallyl)-3,5,7-triaza-1-
    azoniaadamantane chloride)
    IATA:        Flammable solid, organic, n.o.s. (1-(cis-3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane    
    chloride)
  Transport hazard class(es)
    ADR/RID: 4.1        IMDG: 4.1        IATA: 4.1    
  Packaging group
    ADR/RID: II        IMDG: II        IATA: II    
  Environmental hazards
    ADR/RID: yes        IMDG Marine pollutant: yes        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:2933990090

概述:
2933990090. 其他仅含氮杂原子的杂环化合物. 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, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期
摘要/Summary:
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. 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↓

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:4

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9.7

7.重原子数量:15

8.表面电荷:0

9.复杂度:224

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:1

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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