1-苯甲基-2-哌啶酮

1-苯甲基-2-哌啶酮 基本信息
CAS号 4783-65-7 分子式 C12H15NO
分子量 189.25400 精确质量  189.11500
PSA  20.31000 LogP  2.13700

基本信息 展开↓

CAS号:
4783-65-7
3D弹球模型:
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分子式:
C12H15NO
分子量:
189.25400
中文名称:
1-苯甲基-2-哌啶酮
英文名称:
1-benzylpiperidin-2-one
中文别名:
1-苯甲基-2-哌啶酮;
1-苄基-2-哌啶酮
英文别名:
1-benzylpiperidin-2-one;
N-benzylpiperidin-2-one;
N-benzyl-piperidone;
N-Benzyl-2-piperidone;
N-benzylpiperidinone;
1-Benzyl-2-piperidone;
1-benzyl-2-oxo-piperidine;
1-benzylpiperidone
精确分子量/精确质量:
189.11500
极性分子表面积/PSA:
20.31000
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:
MFCD00464162
PubChem:
24873090
InChI:
InChI=1/C12H15NO/c14-12-8-4-5-9-13(12)10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2

物化性质展开↓

密度:
1.07 g/mL at 25ºC(lit.)
沸点:
147ºC0.125 mm Hg(lit.)
闪点:
>230 °F
折射率:
n20/D 1.553(lit.)
稳定性相关:

常温常压下稳定

避免强氧化剂,

其它信息:

1.       性状:液体

2.       密度(g/mL at 25°C1.07

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):170-172

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,125mmHg):147

7.       折射率(n20/D):1.553

8.       闪点(ºC):110

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(mmHg,37ºC):未确定

12.    饱和蒸气压(kPa,114.4 ºC):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(MPa):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:未确定

安全信息展开↓

海关代码:
2933790090
危险类别码:
R36/37/38
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: Irritant;

合成路线查看所有的合成路线

  • 176240-12-3

    2-吡咯烷甲醛, 1-(苯基甲基)-, (2S)-

  • ~99%

  • 4783-65-7

    1-苯甲基-2-哌啶酮

  • 675-20-7

    2-氮己环酮

  • +

  • 100-39-0

    溴化苄

  • ~99%

  • 4783-65-7

    1-苯甲基-2-哌啶酮

  • 3553-93-3

    1-trimethylsilylpiperidin-2-one

  • +

  • 100-39-0

    溴化苄

  • ~92%

  • 4783-65-7

    1-苯甲基-2-哌啶酮

MSDS 展开↓


Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
    Product name        : 1-Benzyl-2-piperidone    

Section 2. HAZARDS IDENTIFICATION
  Classification of the substance or mixture
    According to Regulation (EC) No1272/2008
    Skin irritation (Category 2)
    Eye irritation (Category 2)
    Specific target organ toxicity - single exposure (Category 3)
    According to European Directive 67/548/EEC as amended.
    Irritating to eyes, respiratory system and skin.
  Label elements
    Pictogram
    Signal word        Warning    
    Hazard statement(s)
    H315        Causes skin irritation.    
    H319        Causes serious eye irritation.    
    H335        May cause respiratory irritation.    
    Precautionary statement(s)
    P261        Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.    
    P305 + P351 + P338        IF IN EYES: Rinse cautiously with water for several minutes. Remove    
    contact lenses, if present and easy to do. Continue rinsing.
    Hazard symbol(s)
    Xi        Irritant    
    R-phrase(s)
    R36/37/38        Irritating to eyes, respiratory system and skin.    
    S-phrase(s)
    S26        In case of contact with eyes, rinse immediately with plenty of water and    
    seek medical advice.
    S36        Wear suitable protective clothing.    
  Other hazards - none

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
    Formula        : C12H15NO    
    Molecular Weight        : 189,25 g/mol    
    CAS-No.        EC-No.        Index-No.        Classification        Concentration    
  1-Benzyl-2-piperidone
    4783-65-7        -        -        Skin Irrit. 2; Eye Irrit. 2; STOT -    
    SE 3; H315, H319, H335
    Xi, R36/37/38
    For the full text of the H-Statements mentioned in this Section, see Section 16.

Section 4. 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
    Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.

Section 5. FIRE-FIGHTING MEASURES
  Suitable extinguishing media
    Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
  Special protective equipment for fire-fighters
    Wear self contained breathing apparatus for fire fighting if necessary.

Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions
    Use personal protective equipment. Avoid breathing vapors, mist or gas. Ensure adequate ventilation.
    Evacuate personnel to safe areas.
  Environmental precautions
    Do not let product enter drains.
  Methods and materials for containment and cleaning up
    Soak up with inert absorbent material and dispose of as hazardous waste. Keep in suitable, closed
    containers for disposal.

Section 7. HANDLING AND STORAGE
  Precautions for safe handling
    Avoid contact with skin and eyes. Avoid inhalation of vapour or mist.
    Normal measures for preventive fire protection.
  Conditions for safe storage
    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. Store in cool place.

Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
  Personal protective equipment
  Respiratory protection
    Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator with
    multi-purpose combination (US) or type ABEK (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).
  Hand 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.
  Eye protection
    Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested and
    approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
  Skin and body protection
    impervious clothing, The type of protective equipment must be selected according to the concentration
    and amount of the dangerous substance at the specific workplace.
  Hygiene measures
    Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at
    the end of workday.

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Appearance
    Form        liquid    
    Colour        colourless    
  Safety data
    pH no data available
    Melting point        147 °C    
    Boiling point        147 °C at 0,167 hPa - lit.    
    Flash point        110 °C - closed cup    
    Ignition temperature no data available
    Lower explosion limit no data available
    Upper explosion limit no data available
    Density        1,07 g/cm3 at 25 °C    
    Water solubility        no data available    

Section 10. STABILITY AND REACTIVITY
  Chemical stability
    Stable under recommended storage conditions.
  Conditions to avoid
    no data available
  Materials to avoid
    Strong oxidizing agents
  Hazardous decomposition products
    Hazardous decomposition products formed under fire conditions. - Carbon oxides, nitrogen oxides (NOx)

Section 11. TOXICOLOGICAL INFORMATION
  Acute toxicity
    no data available
  Skin corrosion/irritation
    no data available
  Serious eye damage/eye irritation
    no data available
  Respiratory or skin sensitization
    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
    Inhalation - May cause respiratory irritation.
  Specific target organ toxicity - repeated exposure
    no data available
  Aspiration hazard
    no data available
  Potential health effects
  Inhalation        May be harmful if inhaled. Causes respiratory tract irritation.    
  Ingestion        May be harmful if swallowed.    
  Skin        May be harmful if absorbed through skin. Causes skin irritation.    
  Eyes        Causes serious eye irritation.    
  Signs and Symptoms of Exposure
    To the best of our knowledge, the chemical, physical, and toxicological properties have not been thoroughly
    investigated.
  Additional Information
    RTECS: Not available

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
  PBT and vPvB assessment
    no data available
  Other adverse effects
    no data available

Section 13. DISPOSAL CONSIDERATIONS
  Product
    Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed professional
    waste disposal service to dispose of this material.
  Contaminated packaging
    Dispose of as unused product.

Section 14. TRANSPORT INFORMATION
  ADR/RID
    Not dangerous goods
  IMDG
    Not dangerous goods
  IATA
    Not dangerous goods

Section 15. REGULATORY INFORMATION
    This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.

Section 16. OTHER INFORMATION
  Text of H-code(s) and R-phrase(s) mentioned in Section 3
    Eye Irrit.        Eye irritation    
    H315        Causes skin irritation.    
    H319        Causes serious eye irritation.    
    H335        May cause respiratory irritation.    
    Skin Irrit.        Skin irritation    
    STOT SE        Specific target organ toxicity - single exposure    
    Xi        Irritant    
    R36/37/38        Irritating to eyes, respiratory system and skin.    
  Further information
    Copyright 2010 Co. License granted to make unlimited paper copies for internal use only.
    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. Co., 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.

海关数据查看详细

中国海关编码:2933790090

概述:
2933790090 其他内酰胺. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:9.0% 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:
2933790090. other lactams. VAT:17.0%. Tax rebate rate:9.0%. . MFN tariff:9.0%. 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:1

4.可旋转化学键数量:2

5.互变异构体数量:2

6.拓扑分子极性表面积20.3

7.重原子数量:14

8.表面电荷:0

9.复杂度:197

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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