4-氯-6-氟-2H-苯并吡喃-3-甲醛

4-氯-6-氟-2H-苯并吡喃-3-甲醛 基本信息
CAS号 105799-69-7 分子式 C10H6ClFO2
分子量 212.60500 精确质量  212.00400
PSA  26.30000 LogP  2.36690

基本信息 展开↓

CAS号:
105799-69-7
3D弹球模型:
立即前往扯扯看
分子式:
C10H6ClFO2
分子量:
212.60500
中文名称:
4-氯-6-氟-2H-苯并吡喃-3-甲醛
英文名称:
4-chloro-6-fluoro-2H-chromene-3-carbaldehyde
中文别名:
4-氯-6-氟-2H-苯并吡喃-3-甲醛
英文别名:
4-chloro-6-fluoro-2H-chromene-3-carbaldehyde;
4-Chloro-6-Fluoro-2H-1-Benzopyran-3-Carboxaldehyde;
4-Chloro-6-fluoro-2H-benzopyran-3-carboxaldehyde
精确分子量/精确质量:
212.00400
极性分子表面积/PSA:
26.30000
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:
MFCD00084953
PubChem:
24878706
InChI:
The Key: RBLLNXBYFXPIPW-UHFFFAOYSA-N

物化性质展开↓

密度:
1.42 g/cm3
熔点:
84-88 °C(lit.)
沸点:
332.6ºC at 760 mmHg
闪点:
154.4ºC
折射率:
1.579
蒸汽压:
0.000144mmHg 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。

稳定性相关:

常温常压下稳定,避免与强氧化剂,空气接触。

 

其它信息:

1.      性状:固体

2.      密度(g/mL,25):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):84-88

5.      沸点(ºC,常压):未确定

6.      沸点(ºC48mmHg):未确定

7.      折射率(n20/D):未确定

8.      闪点(ºC):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(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:未确定

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-S37/39
危险标志:
Xi

合成路线查看所有的合成路线

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  • 105799-69-7

    4-氯-6-氟-2H-苯并吡喃-3-甲醛

MSDS 展开↓

Name: 4-Chloro-6-fluoro-2H-chromene-3-carbaldehyde 97% Material Safety Data Sheet
Synonym: 4-Chloro-6-fluoro-2H-benzopyran-3-carboxaldehyd
CAS: 105799-69-7
Section 1 - Chemical Product   MSDS Name:4-Chloro-6-fluoro-2H-chromene-3-carbaldehyde 97% Material Safety Data Sheet
Synonym:4-Chloro-6-fluoro-2H-benzopyran-3-carboxaldehyd

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
105799-69-7 4-Chloro-6-fluoro-2H-chromene-3-carbal 97% unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
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. Get medical aid.
Skin:
Get medical aid. 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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 105799-69-7: Personal Protective Equipment Eyes: Not available.
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: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 84 - 86 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: C10H6ClFO2
Molecular Weight: 213

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 105799-69-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Chloro-6-fluoro-2H-chromene-3-carbaldehyde - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 105799-69-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 105799-69-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 105799-69-7 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:49.7

2、摩尔体积(cm3/mol):149.5

3、等张比容(90.2K):388.2

4、表面张力(dyne/cm):45.4

5、介电常数:无可用的

6、极化率(10-24cm3):19.7

7、单一同位素质量:212.004035 Da

8、标称质量:212 Da

9、平均质量:212.6048 Da

计算化学数据


1.疏水参数计算参考值(XlogP):1.9

2.氢键供体数量:0

3.氢键受体数量:3

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26.3

7.重原子数量:14

8.表面电荷:0

9.复杂度:277

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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