氯甲酸正庚酯

氯甲酸正庚酯 基本信息
CAS号 33758-34-8 分子式 C8H15ClO2
分子量 178.65600 精确质量  178.07600
PSA  26.30000 LogP  3.33220

基本信息 展开↓

CAS号:
33758-34-8
3D弹球模型:
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分子式:
C8H15ClO2
分子量:
178.65600
中文名称:
氯甲酸正庚酯
英文名称:
heptyl carbonochloridate
中文别名:
氯甲酸正庚酯;
氯甲酸庚酯
英文别名:
heptyl carbonochloridate;
Heptyl Chloroformate;
Kohlensaeure-chlorid-heptylester;
Heptyl carbonochloridate;
Chlorameisensaeure-heptylester;
Carbonochloridic acid,heptyl ester;
chlorocarbonic acid heptyl ester;
Chloroformic acid heptyl ester;
Heptyl chloridocarbonate;
n-Heptyl chloroformate;
Chloroformic Acid n-Heptyl Ester;
Chlorokohlensaeure-heptylester;
chloroformic acid n-heptyl ester
精确分子量/精确质量:
178.07600
极性分子表面积/PSA:
26.30000
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:
InChI=1/C8H15ClO2/c1-2-3-4-5-6-7-11-8(9)10/h2-7H2,1H3

物化性质展开↓

密度:
1
沸点:
71 °C / 7mmHg
闪点:
64.4ºC
折射率:
1.434
其它信息:

1.        性状:未确定

2.         密度(g/mL,20):1

3.         相对蒸汽密度(g/mL,空气=1):未确定

4.         熔点(ºC):未确定

5.         沸点(ºC,常压):未确定

6.         沸点(ºC,0.9KPa):71

7.         折射率:未确定

8.         闪点(ºC):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(Pa,20ºC):未确定

12.      饱和蒸气压(KPa,20ºC):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:未确定

安全信息展开↓

危险类别码:
R10
安全说明:
S16-S26-S36/37/39-S45
安全标志:
S16:远离火源。
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
:

合成路线查看所有的合成路线

  • 111-70-6

    正庚醇

  • +

  • 32315-10-9

    二(三氯甲基)碳酸酯

  • ~85%

  • 33758-34-8

    氯甲酸正庚酯

  • 75-44-5

    光气

  • +

  • 111-70-6

    正庚醇

  • 33758-34-8

    氯甲酸正庚酯

化学图谱

  1. 氯甲酸正庚酯红外图谱(IR1)

  2. 氯甲酸正庚酯质谱(MS)

  3. 氯甲酸正庚酯核磁图(13CNMR)

  4. 氯甲酸正庚酯Raman光谱

  5. 氯甲酸正庚酯核磁图(1HNMR)

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MSDS 展开↓

  Heptyl Chloroformate      Revision number: 1    
  SAFETY DATA SHEET

Section 1. BASE INFORMATION
  Product name:        Heptyl Chloroformate    

  Revision number:        1    

Section 2. HAZARDS IDENTIFICATION
  Classification of the GHS
  PHYSICAL HAZARDS
  Flammable liquids        Category 4    
    Category 1
  Corrosive to metals
  HEALTH HAZARDS
    Category 2
  Acute toxicity (Oral)
  Acute toxicity (Dermal)        Category 2    
    Category 2
  Acute toxicity (Inhalation)
  Skin corrosion/irritation        Category 1B    
    Category 1
  Serious eye damage/eye irritation
  ENVIRONMENTAL HAZARDS        Not classified    
  GHS label elements
  Pictograms or hazard symbols
    Danger
  Signal word
  Hazard statement        Combustible liquid    
    May be corrosive to metals
    Fatal by inhalation, in contact with skin and if swallowed
    Causes severe skin burns and eye damage
  Precautionary statements
    Keep away from flames and hot surfaces.
  [Prevention]
    Keep only in original container.
    Do not breathe.
    Do not get in eyes, on skin, or on clothing.
    Use only outdoors or in a well-ventilated area.
    Do not eat, drink or smoke when using this product.
    Wash hands thoroughly after handling.
    Wear respiratory protection.
    Wear protective gloves and eye/face protection.
  Heptyl Chloroformate

Section 2. HAZARDS IDENTIFICATION
  [Response]        IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for    
    breathing. Immediately call a POISON CENTER or doctor/physician.
    IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. Rinse
    mouth.
    IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
    if present and easy to do. Continue rinsing.
    IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse
    skin with water/shower.
    Remove/Take off immediately all contaminated clothing.
    Wash contaminated clothing before reuse.
    Immediately call a POISON CENTER or doctor/physician.
    Absorb spillage to prevent material damage.
  [Storage]        Store in a well-ventilated place. Keep container tightly closed.    
    Store locked up.
    Dispose of contents/container through a waste management company authorized by
  [Disposal]
    the local government

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
    Substance
  Substance/mixture:
  Component(s):        Heptyl Chloroformate    
  Percent:        >98.0%(GC)(T)    
  CAS Number:        33758-34-8    
  Synonyms:        Chloroformic Acid Heptyl Ester    
  Chemical Formula:        C8H15ClO2    

Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.    
    Immediately call a POISON CENTER or doctor/physician.
  Skin contact:        Remove/Take off immediately all contaminated clothing. Gently wash with plenty of    
    soap and water. Immediately call a POISON CENTER or doctor/physician.
  Eye contact:        Rinse cautiously with water for several minutes. Remove contact lenses, if present    
    and easy to do. Continue rinsing.Immediately call a POISON CENTER or
    doctor/physician.
  Ingestion:        Immediately call a POISON CENTER or doctor/physician. Rinse mouth.    
    A rescuer should wear personal protective equipment, such as rubber gloves and air-
  Protection of first-aiders:
    tight goggles.

Section 5. FIRE-FIGHTING MEASURES
  Suitable extinguishing        Dry chemical, carbon dioxide.    
  media:
  Extinguishing media not to Water
  be used:
  Specific hazards:        Take care as it may decompose upon combustion or in high temperatures to    
    generate poisonous fume.
  Specific methods:        Fire-extinguishing work is done from the windward and the suitable fire-extinguishing    
    method according to the surrounding situation is used. Uninvolved persons should
    evacuate to a safe place. In case of fire in the surroundings: Remove movable
    containers if safe to do so.
  Special protective        When extinguishing fire, be sure to wear personal protective equipment.    
  equipment for firefighters:

Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions,        Use extra personal protective equipment (self-contained breathing apparatus). Keep    
  protective equipment and people away from and upwind of spill/leak. Ensure adequate ventilation. Entry to non-
  emergency procedures: involved personnel should be controlled around the leakage area by roping off, etc.
  Environmental precautions: Prevent product from entering drains.
  Heptyl Chloroformate

Section 6. ACCIDENTAL RELEASE MEASURES
  Methods and materials for Absorb spilled material in a suitable absorbent (e.g. rag, dry sand, earth, saw-dust).
  containment and cleaning In case of large amount of spillage, contain a spill by bunding. Adhered or collected
  up: material should be promptly disposed of, in accordance with appropriate laws and
    regulations.
  Prevention of secondary Do not allow contact with water. Remove all sources of ignition. Fire-extinguishing
  hazards:        devices should be prepared in case of a fire. Use spark-proof tools and explosion-    
    proof equipment.

Section 7. HANDLING AND STORAGE
  Handling
  Technical measures:        Handling is performed in a well ventilated place. Wear suitable protective equipment.    
    Prevent generation of vapor or mist. Keep away from flames and hot surfaces. Take
    measures to prevent the build up of electrostatic charge. Use explosion-proof
    equipment. Wash hands and face thoroughly after handling.
    Use a closed system, ventilation.
  Advice on safe handling:        Avoid contact with skin, eyes and clothing.    
    May develop pressure. Open carefully.
    Use corrosive resistant equipment.
  Storage
  Storage conditions:        Keep container tightly closed. Store in a cool, dark and well-ventilated place.    
    Store under inert gas.
    Protect from moisture.
    Store locked up.
    Store away from incompatible materials such as oxidizing agents.
  Packaging material:        Law is followed. Keep only in original container.    

Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
  Engineering controls:        Install a closed system or local exhaust. Also install safety shower and eye bath.    
  Personal protective equipment
  Respiratory protection: Half or full facepiece respirator, self-contained breathing apparatus(SCBA), supplied
    air respirator, etc. Use respirators approved under appropriate government standards
    and follow local and national regulations.
    Impervious gloves.
  Hand protection:
  Eye protection:        Safety goggles. A face-shield, if the situation requires.    
  Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires.

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Liquid    
  Form:        clear    
    Colorless - Almost colorless
  Color:
  Odor:        No data available    
  pH: No data available
  Melting point/freezing point:No data available
    71 °C/0.9kPa
  Boiling Point/Range:
  Flash Point:        No data available    
  Explosive limits
  Lower:        No data available    
    No data available
  Upper:
  Density:        1.00    
    No data available
  Solubility:

Section 10. STABILITY AND REACTIVITY
  Stability:        Stable under proper conditions.    
  Reactivity:        Decomposes in contact with water and liberates toxic gases.    
  Conditions to avoid:        Moisture-sensitive    
  Incompartible materials: oxidizing agents
  Heptyl Chloroformate

Section 10. STABILITY AND REACTIVITY
  Hazardous Decomposition Carbon monoxide, Carbon dioxide, Hydrogen chloride
  Products:

Section 11. TOXICOLOGICAL INFORMATION
  Acute Toxicity:        No data available    
  Skin corrosion/irritation: No data available
  Serious eye        No data available    
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
  IARC =        No data available    
  NTP =        No data available    
  Reproductive toxicity:        No data available    

Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
    No data available
  Fish:
  Crustacea:        No data available    
    No data available
  Algae:
  Persistence / degradability: No data available
    No data available
  Bioaccumulative
  potential(BCF):
  Mobillity in soil
  log Pow:        No data available    
    No data available
  Soil adsorption (Koc):
  Henry's Law        No data available    
  constant(PaM3/mol):

Section 13. DISPOSAL CONSIDERATIONS
    Recycle to process, if possible. Consult your local regional authorities. You may be able to burn in a chemical
    incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when
    disposing of the substance.

Section 14. TRANSPORT INFORMATION
  Hazards Class:        6.1: Toxic substance.    
    8: Corrosive.
  Subsidiary risk:
  UN-No:        3277    
    Chloroformates, toxic, corrosive, n.o.s.
  Proper shipping name:
  Packing group:        II    

Section 15. REGULATORY INFORMATION
  Safe management ordinance of dangerous chemical product (State Council announces on January 26,
  2002): Safe use and production, the storage of a dangerous chemical, transport, loading and unloading were
    prescribed.
  Heptyl Chloroformate


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:0

3.氢键受体数量:2

4.可旋转化学键数量:7

5.互变异构体数量:无

6.拓扑分子极性表面积26.3

7.重原子数量:11

8.表面电荷:0

9.复杂度:104

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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