对氯扁桃酸

对氯扁桃酸 基本信息
CAS号 492-86-4 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:

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

基本信息 展开↓

CAS号:
492-86-4
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:
对氯扁桃酸
英文名称:
4-Chloromandelic Acid
中文别名:
对氯扁桃酸;
4-氯扁桃酸;
4-氯苯乙醇酸;
2-羟基-2-对氯苯基乙酸;
对氯苦杏仁酸
英文别名:
4-Chloromandelic Acid;
4-Chloro-DL-mandelic acid;
2-(4-Chlorophenyl)-2-hydroxyacetic acid;
4-Chloromandelic acid;
4-Chloro-α-hydroxyphenylacetic 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。
贝尔斯坦号/MDL:
MFCD00042724
EINECS:
207-764-6
PubChem:
24855021
BRN:
1567759
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


用作医药中间体

用途


用作医药中间体

物化性质展开↓

外观与性状:
白色结晶粉末
密度:
1.468 g/cm3
熔点:
116-121ºC
沸点:
361.4ºC at 760 mmHg
闪点:
172.4ºC
蒸汽压:
7.43E-06mmHg at 25°C
存储条件/存储方法:

密封保存,放置在通风,干燥的环境中

稳定性相关:

按规格使用和贮存,不会发生分解,避免与氧化物接触

其它信息:

1.       性状:白色固体

2.       密度(g/ m3,25/4):未确定

3.       相对蒸汽密度(g/cm3,空气=1):未确定

4.       熔点(ºC):103-105

5.       沸点(ºC,常压):361

6.       沸点(ºC,5.2kPa):未确定

7.       折射率:未确定

8.       闪点(ºF):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(kPa,25ºC):未确定

12.    饱和蒸气压(kPa,60ºC):未确定

13.    燃烧热(KJ/mol):64.1

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:易溶于水

安全信息展开↓

海关代码:
2918199090
危险类别码:
R36/37/38
安全说明:
S24/25
危险标志:
Xi

化学图谱

  1. 4-氯扁桃酸红外图谱(IR1)

  2. 4-氯扁桃酸红外图谱(IR2)

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毒理性展开↓

毒理学数据:

暂无

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↓

Name: 4-Chloromandelic acid 98% (titr.) Material Safety Data Sheet
Synonym: None
CAS: 492-86-4
Section 1 - Chemical Product   MSDS Name:4-Chloromandelic acid 98% (titr.) Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
492-86-4 4-Chloromandelic acid, 98%(Titr.) 98% 207-764-6
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists.
Ingestion:
Do not induce vomiting. If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid if cough or other symptoms appear.
Notes to Physician:

Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Wash hands before eating. Use with adequate ventilation. Avoid breathing dust, vapor, mist, or gas.
Avoid contact with skin and eyes. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Good general ventilation should be sufficient to control airborne levels.
Exposure Limits CAS# 492-86-4: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 115 - 121 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H7ClO3
Molecular Weight: 186.59

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidants.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 492-86-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Chloromandelic acid, 98%(Titr.) - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
 

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 492-86-4: No information available.
Canada
CAS# 492-86-4 is listed on Canada's NDSL List.
CAS# 492-86-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 492-86-4 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2918199090

概述:
HS: 2918199090. 其他含醇基但不含其他含氧基羧酸(包括其酸酐、酰卤化物、过氧化物和过氧酸及该税号的衍生物). 增值税率:17.0%. 退税率:9.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
2918199090 other carboxylic acids with alcohol function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:6.5%。General tariff:30.0%

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/mol127.0

3   等张比容(90.2K):356.9

4   表面张力dyne/cm62.2

5   极化率10-24cm317.36

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、   互变异构体数量:

6、   拓扑分子极性表面积(TPSA):57.5

7、   重原子数量:12

8、   表面电荷:0

9、   复杂度:164

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:1

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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