1,5-二碘戊烷

1,5-二碘戊烷 基本信息
CAS号 628-77-3 分子式 C5H10I2
分子量 323.94200 精确质量 　323.88700
PSA 　0.00000 LogP 　3.02670
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 化学图谱 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
628-77-3
3D弹球模型：
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分子式：
C5H10I2
分子量：
323.94200
中文名称：
1,5-二碘戊烷
英文名称：
1,5-Diiodopentane
中文别名：
1,5-二碘戊烷;
1,5-二碘代戊烷
英文别名：
1,5-Diiodopentane;
1,4-diiodopentane;
PENTANE,1,5-DIIODO;
Pentamethylene diiodide;
EINECS 211-054-1;
1,5-iodobutane;
Pentane,5-diiodo;
diiodopentane;
1,5-diiodpentane
精确分子量/精确质量：
323.88700
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：
MFCD00001101
EINECS：
211-054-1
PubChem：
24855185
BRN：
1697281
InChI：
InChI=1/C5H10I2/c6-4-2-1-3-5-7/h1-5H2

生产制备方法及用途展开↓

制备方法

1.制法：参照上述1,4-二碘丁烷的制备方法，使用重新蒸馏的15-戊二醇(2)26g（0.25mol）代替1,4-丁二醇，得到1,5-二碘戊烷(1)65g,bp142～143℃/2.13kPa,收率80%。

合成制备方法

1.制法：    

  

参照上述1,4-二碘丁烷的制备方法，使用重新蒸馏的15-戊二醇(2)26g（0.25mol）代替1,4-丁二醇，得到1,5-二碘戊烷(1)65g,bp142～143℃/2.13kPa,收率80%。[1]

用途简介

物化性质展开↓

外观与性状：
透明淡黄色至橙色液体
密度：
2.177
熔点：
9ºC
沸点：
101-102 °C (3 mmHg)
闪点：
>110°C
水溶解性：
insoluble
折射率：
1.5992-1.6012
存储条件/存储方法：

存放在密封容器内，并放在阴凉，干燥处。储存的地方必须远离氧化剂，避光保存。

稳定性相关：

远离氧化物，避光。

其它信息：

1.      性状：浅色液体。

2.      密度（g/mL,25/4℃）：2.177

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,5.2kPa）：未确定

7.      折射率：1.5992-1.6012

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（kPa,25ºC）：未确定

12.   饱和蒸气压（kPa,60ºC）：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：不溶于水。

安全信息展开↓

包装等级：
III
风险类别：
6.1(b)
危险类别码：
R36/37/38
安全说明：
S37/39-S26
RTECS号：
SA0425000
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。
:
危险标志：
Xi:Irritant;

合成路线查看所有的合成路线

  • 6581-66-4

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  • 628-77-3

    1,5-二碘戊烷

  • 111-29-5

    1,5-戊二醇

  • →

    ~90%

  • 628-77-3

    1,5-二碘戊烷

  • 142-68-7

    四氢吡喃

  • →

    ~80%

  • 628-77-3

    1,5-二碘戊烷

化学图谱

  1. 1,5-二碘戊烷质谱(MS)

  2. 1,5-二碘戊烷核磁图(13CNMR)

  3. 1,5-二碘戊烷核磁图(1HNMR)

  4. 1,5-二碘戊烷红外图谱(IR1)

上一页 1/4 下一页

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
SA0425000
CHEMICAL NAME :
Pentane, 1,5-diiodo-
CAS REGISTRY NUMBER :
628-77-3
BEILSTEIN REFERENCE NO. :
1697281
LAST UPDATED :
199701
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C5-H10-I2
MOLECULAR WEIGHT :
323.95

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

MUTATION DATA

TYPE OF TEST :
Mutation in microorganisms
TEST SYSTEM :
Bacteria - Salmonella typhimurium
DOSE/DURATION :
10 umol/plate
REFERENCE :
MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 141,11,1984
生态数据：

通常对水是不危害的，若无政府许可，勿将材料排入周围环境。

MSDS 展开↓

  1,5-Diiodopentane (stabilized with Copper chip)      Revision number: 6    
  SAFETY DATA SHEET
Section 1. IDENTIFICATION
  Product name:        1,5-Diiodopentane (stabilized with Copper chip)    
    
  Revision number:        6    
Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
  Skin corrosion/irritation        Category 2    
    Category 2A
  Serious eye damage/eye irritation
  ENVIRONMENTAL HAZARDS        Not classified    
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
  Signal word        Warning    
  Hazard statements        Causes skin irritation    
    Causes serious eye irritation
  Precautionary statements:
    Wash hands thoroughly after handling.
  [Prevention]
    Wear protective gloves/eye protection/face protection.
    IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
  [Response]
    if present and easy to do. Continue rinsing.
    If eye irritation persists: Get medical advice/attention.
    IF ON SKIN: Gently wash with plenty of soap and water.
    If skin irritation occurs: Get medical advice/attention.
    Take off contaminated clothing and wash before reuse.
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Components:        1,5-Diiodopentane (stabilized with Copper chip)    
  Percent:        >98.0%(GC)    
  CAS Number:        628-77-3    
  Synonyms:        Pentamethylene Diiodide (stabilized with Copper chip)    
    C5H10I2
  Chemical Formula:
Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.    
    Get medical advice/attention if you feel unwell.
Section 4. FIRST AID MEASURES
  Skin contact:        Remove/Take off immediately all contaminated clothing. Gently wash with plenty of    
    soap and water. If skin irritation or rash occurs: Get medical advice/attention.
  Eye contact:        Rinse cautiously with water for several minutes. Remove contact lenses, if present    
    and easy to do. Continue rinsing. If eye irritation persists: Get medical
    advice/attention.
  Ingestion:        Get medical advice/attention if you feel unwell. 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, foam, water spray, carbon dioxide.    
  media:
  Unsuitable extinguishing Solid streams of water
  media:
  Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
  from the chemical:        generate poisonous fume.    
  Precautions for firefighters: 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 personal protective equipment. Keep people away from and upwind of spill/leak.    
  protective equipment and Ensure adequate ventilation. Entry to non-involved personnel should be controlled
  emergency procedures: around the leakage area by roping off, etc.
  Environmental precautions: Prevent product from entering drains.
  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.
Section 7. HANDLING AND STORAGE
  Precautions for safe handling
  Technical measures:        Handling is performed in a well ventilated place. Wear suitable protective equipment.    
    Prevent generation of vapour or mist. Wash hands and face thoroughly after
    handling.
    Use a ventilation, local exhaust if vapour or aerosol will be generated.
  Advice on safe handling: Avoid contact with skin, eyes and clothing.
    A small amount of copper chip is added as a stabilizer. Separation such as filtration
    should be taken as necessary.
  Conditions for safe storage, including any
  incompatibilities
    Keep container tightly closed. Store in a cool and dark place.
  Storage conditions:
    Store under inert gas.
    Store away from incompatible materials such as oxidizing agents.
    Light-sensitive, Air-sensitive
    Comply with laws.
  Packaging material:
Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
  Engineering controls:        Install a closed system or local exhaust as possible so that workers should not be    
    exposed directly. Also install safety shower and eye bath.
  Personal protective equipment
  Respiratory protection: Vapor respirator. Follow local and national regulations.
  Hand protection:        Protective gloves.    
Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
  Eye protection:        Safety glasses. A face-shield, if the situation requires.    
  Skin and body protection: Protective clothing. Protective boots, if the situation requires.
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Liquid    
  Form:        Clear    
    Slightly pale yellow - Reddish yellow
  Colour:
  Odour:        No data available    
  pH: No data available
  Melting point/freezing point:9°C (Freezing point)
  Boiling point/range:        102°C/0.4kPa    
  Flash point:        No data available    
  Flammability or explosive
  limits:
  Lower:        No data available    
  Upper:        No data available    
  Relative density:        2.18    
  Solubility(ies):
  [Water]        No data available    
  [Other solvents]        No data available    
Section 10. STABILITY AND REACTIVITY
  Chemical stability:        Stable under proper conditions.    
  Possibility of hazardous No special reactivity has been reported.
  reactions:
  Incompatible materials: Oxidizing agents
  Hazardous decomposition Carbon monoxide, Carbon dioxide, Hydrogen Iodide
  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    
  RTECS Number:        SA0425000    
Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
  Fish:        No data available    
    No data available
  Crustacea:
  Algae:        No data available    
  Persistence / degradability: No data available
  Bioaccumulative        No data available    
  potential(BCF):
  Mobility in soil
  Log Pow:        No data available    
  Soil adsorption (Koc):        No data available    
    No data available
  Henry's Law
  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:        Does not correspond to the classification standard of the United Nations    
  UN-No:        Not listed    
Section 15. REGULATORY INFORMATION
  Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
  and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
    loading and unloading were prescribed.

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：51.15

2、 摩尔体积（cm3/mol）：148.7

3、 等张比容（90.2K）：379.0

4、 表面张力（dyne/cm）：42.1

5、 极化率（10-24cm3）：20.27

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:4

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:7

8.表面电荷:0

9.复杂度:25.3

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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