1736-21-6 (3-(4-氟苯基)-5-甲基异恶唑-4-羧酸,3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid)

快速询单

结构式：

3-(4-氟苯基)-5-甲基异恶唑-4-羧酸MOL文件

CAS号：

1736-21-6

中文名称：

3-(4-氟苯基)-5-甲基异恶唑-4-羧酸

英文名称：

3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid

安全信息：

分子式：

C₁₁H₈FNO₃

分子量：

221.184526443481

3-(4-氟苯基)-5-甲基异恶唑-4-羧酸(1736-21-6)名称与标识符

名称

中文别名：

3-(4-氟苯基)-5-甲基异恶唑-3-甲酸;3-(4-氟苯基)-5-甲基-4-异恶唑羧酸;3-(4-氟苯基)-5-甲基-4-异噁唑羧酸;3-(4-氟苯基)-5-甲基-异噁唑-4-甲酸;3-(4-氟苯基)-5-甲基异恶唑-4-羧酸;3-(4-氟苯基)-5-甲基-4-异唑羧酸;3-(4-氟苯基)-5-甲基-4-异恶唑甲酸;3-(4-氟苯基)-5-甲基-1,2-恶唑-4-羧酸;

英文别名：

3-(4-Fluorophenyl)-5-methylisoxazole-4-carboxylic acid;3-(4-Fluorophenyl)-5-methylisoxazol-4-carboxylic Acid;3-(4-Fluorophenyl)-5-methyl-4-isoxazolecarboxylic acid;4-Isoxazolecarboxylicacid, 3-(4-fluorophenyl)-5-methyl-;3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid;BUTTPARK 99\12-50;4-Isoxazolecarboxylic acid, 3-(4-fluorophenyl)-5-Methyl-;3-(4-Fluorophenyl)-5-methyl-4-Isoxazolecarboxylicacid;PDEGBONVUJDOFN-UHFFFAOYSA-N;4-Isoxazolecarboxylicacid,3-(4-fluorophenyl)-5-methyl-;1736-21-6;AKOS000265305;3-(4-Fluoro-phenyl)-5-methyl-isoxazole-4-carboxylic acid;AS-38321;CS-0085320;J-010926;3-(4-Fluorophenyl)-5-methylisoxazole-4-carboxylic acid, 97%;Z359291934;DTXSID50381699;F1023;A18309;3-(4-fluorophenyl)-5-methylisoxazole-4-carboxylicacid;FT-0613668;EN300-33646;SDCCGMLS-0066165.P001;MFCD03407356;SCHEMBL457706;CCG-138922;ALBB-019967;DB-025968;

标识符

MDL：

MFCD03407356

InChIKey：

PDEGBONVUJDOFN-UHFFFAOYSA-N

Inchi：

1S/C11H8FNO3/c1-6-9(11(14)15)10(13-16-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)

SMILES：

FC1C=CC(=CC=1)C1C(C(=O)O)=C(C)ON=1

3-(4-氟苯基)-5-甲基异恶唑-4-羧酸(1736-21-6)物化性质

实验特性

LogP : 2.48730
PSA : 63.33000
折射率 : 1.56
沸点 : 361.6°C at 760 mmHg
熔点 : 200.0 to 204.0 deg-C
蒸气压 : 0.0±0.9 mmHg at 25°C
闪点 : 172.5°C
敏感性 : Moisture & Light Sensitive
密度 : 1.35

计算特性

精确分子量 : 221.04900
氢键供体数量 : 1
氢键受体数量 : 5
可旋转化学键数量 : 2
同位素质量 : 221.049
重原子数量 : 16
复杂度 : 266
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 2.1
拓扑分子极性表面积 : 63.3

3-(4-氟苯基)-5-甲基异恶唑-4-羧酸(1736-21-6)安全信息

符号： GHS07
WGK Germany： 3
安全术语： S26;S37/39
安全说明： S26; S36/37/39
风险术语： R36/37/38
危险品标志： Xi
危险品运输编号： NONH for all modes of transport
危害声明：H315-H319
警示性声明：P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
提示语：警告
储存条件： 0-10°C
危险类别码： 36/37/38
信号词：警告

3-(4-氟苯基)-5-甲基异恶唑-4-羧酸(1736-21-6)国际标准相关数据

EINECS：

354333114

3-(4-氟苯基)-5-甲基异恶唑-4-羧酸(1736-21-6)海关数据

海关编码：

2934999090

海关数据：

中国海关编码：

2934999090

概述：

2934999090. 其他杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%

申报要素：

品名, 成分含量, 用途

Summary：

2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

3-(4-氟苯基)-5-甲基异恶唑-4-羧酸(1736-21-6)推荐厂家更多厂家(15)

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3-(4-氟苯基)-5-甲基异恶唑-4-羧酸(1736-21-6)上下游

乙酰乙酸甲酯 Alpha-氯-4-氟苯甲醛肟 syn-4-氟苯甲醛肟对氟苯甲醛 3-(4-氟苯基)-5-甲基异恶唑-4-羧酸乙酯

3-(4-氟苯基)-5-甲基异恶唑-4-羧酸(1736-21-6)参考资料

Reaxys RN：

790430

Beilstein：

F156580

PubChem CID：

2780709

3-(4-氟苯基)-5-甲基异恶唑-4-羧酸(1736-21-6) MSDS

基础信息

Name:	3-(4-Fluorophenyl)-5-methyl-4-isoxazolecarboxylic acid 97% Material Safety Data Sheet
Synonym:
CAS:	1736-21-6

Section 1 - Chemical Product ? MSDS Name:3-(4-Fluorophenyl)-5-methyl-4-isoxazolecarboxylic acid 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
1736-21-6	3-(4-Fluorophenyl)-5-methyl-4-isoxazol	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# 1736-21-6: 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: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 202 - 203 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: C11H8FNO3
Molecular Weight: 221.19

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

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 1736-21-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-(4-Fluorophenyl)-5-methyl-4-isoxazolecarboxylic acid - 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# 1736-21-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1736-21-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1736-21-6 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A