4-氯扁桃酸

4-氯扁桃酸 基本信息
CAS号 7138-34-3 分子式 C8H7ClO3
分子量 186.59200 精确质量  186.00800
PSA  57.53000 LogP  1.45800

等价的CAS号:

7138-34-3,32189-36-9,76496-63-4,492-86-4

基本信息 展开↓

CAS号:
7138-34-3
3D弹球模型:
立即前往扯扯看
分子式:
C8H7ClO3
分子量:
186.59200
中文名称:
4-氯扁桃酸
英文名称:
4-Chloromandelic acid
中文别名:
4-氯扁桃酸;
4-氯-DL-扁桃酸;
对氯扁桃酸;
2-(4-氯苯基)-2-羟基乙酸
英文别名:
4-Chloromandelic acid;
p-chloromandelic acid;
DL-P-CHLORO MANDELIC ACID;
DL-(p-Chlorophenyl)glycolic acid;
(4-CHLOROPHENYL)(HYDROXY)ACETIC ACID;
2-(4'-chlorophenyl)-2-hydroxyethanoic acid;
Chloromandelicacid;
P-CHLORO-DL-MANDELIC ACID
精确分子量/精确质量:
186.00800
极性分子表面积/PSA:
57.53000
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。
EINECS:
207-764-6
InChI:
The Key: BWSFWXSSALIZAU-UHFFFAOYSA-N

生产制备方法及用途展开↓

制备方法


由氯苯与乙酐反应制得对氯苯乙酮,再经溴化;水解;酸化而得。将氯苯;二硫化碳;无水三氯化铝混合后,在搅拌下滴加乙酐,回流2h,回收二硫化碳,倒入冰冷的稀盐酸中提取苯层。依次用水;10%氢氧化钠水洗,干燥,减压蒸馏得4-氯苯乙酮。然后在36-40℃滴加溴素,再经水洗;亚硫酸氢钠洗,水洗后放置得4-ω,ω'-二溴苯乙酮结晶。加氢氧化钠液水解,最后用盐酸中和至强酸性,经乙醚提取;干燥,以苯结晶即得成品。

合成制备方法


由氯苯与乙酐反应制得对氯苯乙酮,再经溴化;水解;酸化而得。将氯苯;二硫化碳;无水三氯化铝混合后,在搅拌下滴加乙酐,回流2h,回收二硫化碳,倒入冰冷的稀盐酸中提取苯层。依次用水;10%氢氧化钠水洗,干燥,减压蒸馏得4-氯苯乙酮。然后在36-40滴加溴素,再经水洗;亚硫酸氢钠洗,水洗后放置得4-ω,ω'-二溴苯乙酮结晶。加氢氧化钠液水解,最后用盐酸中和至强酸性,经乙醚提取;干燥,以苯结晶即得成品。

用途简介


用于测定锆的沉淀剂。用作医药中间体。

用途


用于测定锆的沉淀剂。

物化性质展开↓

熔点:
114-118 °C
存储条件/存储方法:

密封于阴凉干燥处。

稳定性相关:

遵照规格使用和储存则不会分解。

其它信息:

1.       性状:白色针状结晶。

2.       密度(g/mL,25/4): 无可用

3.       相对蒸汽密度(g/mL,空气=1):无可用

4.       熔点(ºC):119-122

5.       沸点(ºC,常压):无可用

6.       沸点(ºC,5.2kPa): 无可用

7.       折射率: 无可用

8.       闪点(ºC): 无可用

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:溶于乙醇、乙醚和热苯,略溶于水,微溶于冷苯和二硫化碳。

安全信息展开↓

WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
36/37/38-22
安全说明:
S22-S24/25
安全标志:
S22:不要吸入粉尘。
S24/25:防止皮肤和眼睛接触。
危险标志:
Xn

合成路线查看所有的合成路线

  • 99-91-2

    对氯苯乙酮

  • ~97%

  • 7138-34-3

    4-氯扁桃酸

  • 13312-83-9

    13312-83-9

  • ~96%

  • 7138-34-3

    4-氯扁桃酸

化学图谱

  1. 4-氯扁桃酸红外图谱(IR1)

  2. 4-氯扁桃酸质谱(MS)

  3. 4-氯扁桃酸核磁图(1HNMR)

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毒理性

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↓

  4-Chloro-DL-mandelic Acid      Revision number: 1    
  SAFETY DATA SHEET

Section 1. BASE INFORMATION
  Product name:        4-Chloro-DL-mandelic Acid    

  Revision number:        1    

Section 2. HAZARDS IDENTIFICATION
  Classification of the GHS
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
    Category 2
  Skin corrosion/irritation
  Serious eye damage/eye irritation        Category 2A    
    Not classified
  ENVIRONMENTAL HAZARDS
  GHS label elements
  Pictograms or hazard symbols
  Signal word        Warning    
  Hazard statement        Causes skin irritation    
    Causes serious eye irritation
  Precautionary statements
  [Prevention]        Wash hands thoroughly after handling.    
    Wear protective gloves/eye protection/face protection.
  [Response]        IF IN EYES: 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.
    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    
  Component(s):        4-Chloro-DL-mandelic Acid    
  Percent:        >98.0%(T)    
  CAS Number:        7138-34-3    
  Chemical Formula:        C8H7ClO3    

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.
  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.
  4-Chloro-DL-mandelic Acid

Section 4. FIRST AID MEASURES
  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.    
  Protection of first-aiders:        A rescuer should wear personal protective equipment, such as rubber gloves and air-    
    tight goggles.

Section 5. FIRE-FIGHTING MEASURES
    Dry chemical, foam, water spray, carbon dioxide.
  Suitable extinguishing
  media:
  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 personal protective equipment. Keep people away from and upwind of spill/leak.    
  protective equipment and Entry to non-involved personnel should be controlled around the leakage area by
  emergency procedures: roping off, etc.
  Environmental precautions: Prevent product from entering drains.
  Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it.
  containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with
  up: appropriate laws and regulations.

Section 7. HANDLING AND STORAGE
  Handling
  Technical measures:        Handling is performed in a well ventilated place. Wear suitable protective equipment.    
    Prevent dispersion of dust. Wash hands and face thoroughly after handling.
    Use a local exhaust if dust or aerosol will be generated.
  Advice on safe handling:        Avoid contact with skin, eyes and clothing.    
  Storage
    Keep container tightly closed. Store in a cool and dark place.
  Storage conditions:
    Store away from incompatible materials such as oxidizing agents.
    Law is followed.
  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: Dust respirator. Follow local and national regulations.
  Hand protection:        Protective gloves.    
  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):        Solid    
  Form:        crystal - powder    
  Color:        White - Almost white    
  Odor:        No data available    
  pH: No data available
  Melting point/freezing point:120 °C
  Boiling Point/Range:        No data available    
  4-Chloro-DL-mandelic Acid

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Flash Point:        No data available    
  Explosive limits
  Lower:        No data available    
    No data available
  Upper:
  Density:        No data available    
    No data available
  Solubility:

Section 10. STABILITY AND REACTIVITY
  Stability:        Stable under proper conditions.    
  Reactivity:        No special reactivity has been reported.    
  Incompartible materials: oxidizing agents
  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    
    No data available
  NTP =
  Reproductive toxicity:        No data available    

Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
  Fish:        No data available    
  Crustacea:        No data available    
  Algae:        No data available    
  Persistence / degradability: No data available
  Bioaccumulative        No data available    
  potential(BCF):
  Mobillity in soil
  log Pow:        No data available    
  Soil adsorption (Koc):        No data available    
  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 dissolve or mix material
    with a combustible solvent and 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): Safe use and production, the storage of a dangerous chemical, transport, loading and unloading were
    prescribed.
  4-Chloro-DL-mandelic Acid


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:43.79

2   摩尔体积(m3/mol):127.0

3   等张比容(90.2K):356.9

4   表面张力(dyne/cm):62.2

           5   极化率(10-24cm3):17.36

计算化学数据


1、   疏水参数计算参考值(XlogP):1.2

2、   氢键供体数量:2

3、   氢键受体数量:3

4、   可旋转化学键数量:2

5、   拓扑分子极性表面积(TPSA):57.5

6、   重原子数量:12

7、   表面电荷:0

8、   复杂度:164

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:1

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

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