Alpha-(氯甲基)-2,4-二氯苯甲醇

Alpha-(氯甲基)-2,4-二氯苯甲醇 基本信息
CAS号 13692-14-3 分子式 C8H7Cl3O
分子量 225.50000 精确质量  223.95600
PSA  20.23000 LogP  3.26560

基本信息 展开↓

CAS号:
13692-14-3
3D弹球模型:
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分子式:
C8H7Cl3O
分子量:
225.50000
中文名称:
Alpha-(氯甲基)-2,4-二氯苯甲醇
英文名称:
α-(CHLOROMETHYL)-2,4-DICHLOROBENZYL ALCOHOL
中文别名:
Alpha-(氯甲基)-2,4-二氯苯甲醇;
2-氯-1-(2,4-二氯苯基)乙醇;
2,4-二氯-Alpha-氯甲基苯甲醇;
Α-(氯甲基)-2,4-二氯苯甲醇
英文别名:
α-(CHLOROMETHYL)-2,4-DICHLOROBENZYL ALCOHOL;
2,4-Dichloro-alpha-(Chloromethyl)-Benzenemethanol;
2,4-Dichloro-chloromethylbenzenemethanol;
alpaha-(chloromethyl)-2,4-dichlorobenzylalcohol;
2,4-Dichloro-alpha-(chloromethyl)benzyl alcohol;
1-(2',4'-dichlorophenyl)-2-chloro-ethanol;
2-chloro-1-(2,4-dichloro-phenyl)-ethanol;
(+-)-2-chloro-(2',4'dichlorophenyl)-1-ethanol
精确分子量/精确质量:
223.95600
极性分子表面积/PSA:
20.23000
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:
MFCD00000950
EINECS:
237-206-7
InChI:
The Key: XHEPANNURIQWRM-UHFFFAOYSA-N

生产制备方法及用途展开↓

制备方法


用1-2,4-三氯苯乙酮经氢化还原制得。

合成制备方法


用1-2,4-三氯苯乙酮经氢化还原制得。

 

用途简介


咪康唑、益康唑的中间体。

用途


咪康唑、益康唑的中间体。

物化性质展开↓

密度:
1.447g/cm3
熔点:
48-52ºC
沸点:
323.3ºC at 760mmHg
闪点:
149.3ºC
折射率:
1.581
蒸汽压:
0.000109mmHg at 25°C
存储条件/存储方法:

 密闭于阴凉干燥环境中

稳定性相关:

遵照规定使用和储存则不会分解。

其它信息:

1.       性状:晶体

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):48-52

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):>110

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:无可用

安全信息展开↓

海关代码:
2906299090
安全说明:
24/25

合成路线查看所有的合成路线

  • 4252-78-2

    2,2',4'-三氯苯乙酮

  • ~87%

  • 13692-14-3

    Alpha-(氯甲基)-2,4-二氯苯甲醇

毒理性展开↓

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: alpha-(Chloromethyl)-2 4-dichlorobenzyl alcohol 98% Material Safety Data Sheet
Synonym:
CAS: 13692-14-3
Section 1 - Chemical Product   MSDS Name:alpha-(Chloromethyl)-2 4-dichlorobenzyl alcohol 98% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
13692-14-3 alpha-(Chloromethyl)-2,4-dichlorobenzy 98% 237-206-7
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:
The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation.
Chronic:
Not available.

Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids.
Skin:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
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.

Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower.
Exposure Limits CAS# 13692-14-3: Personal Protective Equipment Eyes: Wear chemical splash goggles.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
Respirators:
A NIOSH/MSHA approved air purifying dust or mist respirator or European Standard EN 149.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: light yellow or beige
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 52 - 54 deg C
Autoignition Temperature: Not available.
Flash Point: > 112 deg C (> 233.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H7Cl3O
Molecular Weight: 225.50

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Acids - acid chlorides - acid anhydrides - oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 13692-14-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
alpha-(Chloromethyl)-2,4-dichlorobenzyl alcohol - 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# 13692-14-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 13692-14-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 13692-14-3 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2906299090

概述:
2906299090 其他芳香醇. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
2906299090 other aromatic alcohols。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。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:51.97

2   摩尔体积m3/mol):155.7

3   等张比容90.2K):409.4

4   表面张力3.0 dyne/cm):47.7

5   极化率0.5 10-24cm3):20.60

计算化学数据


1.疏水参数计算参考值(XlogP):2.9

2.氢键供体数量:1

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:无

6.拓扑分子极性表面积20.2

7.重原子数量:12

8.表面电荷:0

9.复杂度:142

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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