2-氟-3-(三氟甲基)苯甲醛

2-氟-3-(三氟甲基)苯甲醛 基本信息
CAS号 112641-20-0 分子式 C8H4F4O
分子量 192.11000 精确质量  192.02000
PSA  17.07000 LogP  2.65700

基本信息 展开↓

CAS号:
112641-20-0
3D弹球模型:
立即前往扯扯看
分子式:
C8H4F4O
分子量:
192.11000
中文名称:
2-氟-3-(三氟甲基)苯甲醛
英文名称:
2-Fluoro-3-(trifluoromethyl)benzaldehyde
中文别名:
2-氟-3-(三氟甲基)苯甲醛;
2-氟-3-(三氟甲基)苯甲醛,97%
英文别名:
2-Fluoro-3-(trifluoromethyl)benzaldehyde;
2-fluoro-3-trifluoromethyl-benzaldehyde
精确分子量/精确质量:
192.02000
极性分子表面积/PSA:
17.07000
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:
MFCD00061246
EINECS:
000-000-0
PubChem:
24861414
BRN:
8311752
InChI:
InChI=1/C8H4F4O/c9-7-5(4-13)2-1-3-6(7)8(10,11)12/h1-4H

物化性质展开↓

外观与性状:
透明略黄色液体
密度:
1.393 g/mL at 25 °C(lit.)
沸点:
185.4ºC at 760mmHg
闪点:
164 °F
折射率:
n20/D 1.455(lit.)
蒸汽压:
0.699mmHg at 25°C
存储条件/存储方法:

密封储存,储存于阴凉、干燥的库房。远离氧化剂,空气。常用惰性气体保护。

稳定性相关:

常温常压下稳定,避免与空气,氧化剂接触。

其它信息:

1.      性状:无色或白色液体

2.      密度(g/mL,25):1.393

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(ºC0.7mmHg):未确定

7.      折射率(n20/D)1.455

8.      闪点(ºC):73

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(mmHg,20ºC):未确定

12.   饱和蒸气压(kPa,25ºC):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↓

海关代码:
2913000090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R36/37/38
安全说明:
S26-S36/37/39-S37/39
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

  • 392-85-8

    2-氟三氟甲苯

  • +

  • 93-61-8

    甲基甲酰苯胺

  • 112641-20-0

    2-氟-3-(三氟甲基)苯甲醛

毒理性展开↓

生态数据:

若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: 2-Fluoro-3-(trifluoromethyl)benzaldehyde 95% Material Safety Data Sheet
Synonym:
CAS: 112641-20-0
Section 1 - Chemical Product   MSDS Name:2-Fluoro-3-(trifluoromethyl)benzaldehyde 95% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
112641-20-0 2-Fluoro-3-(trifluoromethyl)benzaldehy 95% unlisted
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Not available.
Potential Health Effects
The toxicological properties of this material have not been investigated. Use appropriate procedures to prevent opportunities for direct contact with the skin or eyes and to prevent inhalation.

Section 4 - FIRST AID MEASURES
  Eyes: Not available.
Skin:
Not available.
Ingestion:
Not available.
Inhalation:
Not available.
Notes to Physician:

Section 5 - FIRE FIGHTING MEASURES
  General Information:
Not available.
Extinguishing Media:
Not available.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Not available.

Section 7 - HANDLING and STORAGE
  Handling:
Not available.
Storage:
Not available.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Exposure Limits CAS# 112641-20-0: Personal Protective Equipment Eyes: Not available.
Skin:
Not available.
Clothing:
Not available.
Respirators:
Not available.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Liquid
Color: colorless to faint yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 164 deg F ( 73.33 deg C)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.393
Molecular Formula:
Molecular Weight:

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Not available.
Incompatibilities with Other Materials:
Not available.
Hazardous Decomposition Products:
Not available.
Hazardous Polymerization: Not available.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 112641-20-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Fluoro-3-(trifluoromethyl)benzaldehyde - 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:
WGK (Water Danger/Protection)
CAS# 112641-20-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 112641-20-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 112641-20-0 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:2913000090

概述:
2913000090 品目2912所列产品的其他衍生物〔指卤化,磺化,硝化或亚硝化的衍生物〕. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
HS: 2913000090 halogenated, sulphonated, nitrated or nitrosated derivatives of products of heading 2912 Educational tariff:17.0% Tax rebate rate:9.0% Regulatory conditions:none Most favored nation 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:37.97

2、摩尔体积(cm3/mol):138.8

3、等张比容(90.2K):316.6

4、表面张力(dyne/cm):27

5、介电常数:无可用的

6、极化率(10-24cm3):15.05

7、单一同位素质量:192.019828 Da

8、标称质量:192 Da

9、平均质量:192.1104 Da

计算化学数据


1.疏水参数计算参考值(XlogP):2.4

2.氢键供体数量:0

3.氢键受体数量:5

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积17.1

7.重原子数量:13

8.表面电荷:0

9.复杂度:189

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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