17153-21-8 (3-甲基-5-苯基-4-异恶唑甲酸,3-Methyl-5-phenylisoxazole-4-carboxylic acid)

快速询单

结构式：

3-甲基-5-苯基-4-异恶唑甲酸MOL文件

CAS号：

17153-21-8

中文名称：

3-甲基-5-苯基-4-异恶唑甲酸

英文名称：

3-Methyl-5-phenylisoxazole-4-carboxylic acid

分子式：

C₁₁H₉NO₃

分子量：

203.194062948227

3-甲基-5-苯基-4-异恶唑甲酸(17153-21-8)名称与标识符

名称

中文别名：

3-甲基-5-苯基-4-异恶唑甲酸;3-甲基-5-苯基-4-异噁唑甲酸;3-甲基-5-苯基异恶唑-4-羧酸;

英文别名：

3-Methyl-5-phenylisoxazole-4-carboxylic acid;BUTTPARK 95\50-96;AKOS PAO-1632;RARECHEM AL BE 1293;(4-Carboxy-3-methylisoxazol-5-yl)benzene;4-Isoxazolecarboxylic acid, 3-Methyl-5-phenyl-;3-METHYL-5-PHENYL-4-ISOXAZOLECARBOXYLIC ACID;3-methyl-5-phenyl-1,2-oxazole-4-carboxylic acid;3-Methyl-5-phenyl-4-isoxazolecarboxylic acid ,97%;GLNQCTGGLIXRRJ-UHFFFAOYSA-N;SBB077031;RP04409;AM806848;EN002364;ST2410788;AB0002770;W37;SCHEMBL928538;SDCCGMLS-0066026.P001;17153-21-8;DTXSID90380146;Z1201050246;FT-0616108;3-methyl-5-phenylisoxazole-4-carboxylicacid;3-Methyl-5-phenyl-isoxazole-4-carboxylic acid;MFCD03086120;AKOS003674107;3-methyl-5-phenyl-4-isoxazole carboxylic acid;EN300-132980;SY101383;W-206012;CS-W021966;DS-1486;DTXCID30331172;641-241-7;

标识符

MDL：

MFCD03086120

InChIKey：

GLNQCTGGLIXRRJ-UHFFFAOYSA-N

Inchi：

1S/C11H9NO3/c1-7-9(11(13)14)10(15-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)

SMILES：

O1C(C2C=CC=CC=2)=C(C(=O)O)C(C)=N1

3-甲基-5-苯基-4-异恶唑甲酸(17153-21-8)物化性质

实验特性

LogP : 2.34820
PSA : 63.33000
折射率 : 1.579
沸点 : 362.1°C at 760 mmHg
熔点 : 189 ºC
闪点 : 172.8°C
溶解度 : Very 微溶 (0.55 g/L) (25 ºC),
密度 : 1.273±0.06 g/cm3 (20 ºC 760 Torr),

计算特性

精确分子量 : 203.05800
氢键供体数量 : 1
氢键受体数量 : 4
可旋转化学键数量 : 2
同位素质量 : 203.058
重原子数量 : 15
复杂度 : 238
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
互变异构体数量 : 无
表面电荷 : 0
拓扑分子极性表面积 : 63.3

3-甲基-5-苯基-4-异恶唑甲酸(17153-21-8)安全信息

3-甲基-5-苯基-4-异恶唑甲酸(17153-21-8)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-甲基-5-苯基-4-异恶唑甲酸(17153-21-8)推荐厂家更多厂家(20)

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上海腾准生物科技有限公司	19821570922 021-34053661	张经理	3003871136	询单
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江苏润丰合成科技有限公司	18662931390 0513-66017679	蔡经理	507167383	询单
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3-甲基-5-苯基-4-异恶唑甲酸(17153-21-8)相关文献

1. 1112. Derivatives of 6-aminopenicillanic acid. Part VI. Penicillins from 3- and 5-phenylisoxazole-4-carboxylic acids and their alkyl and halogen derivatives
F. P. Doyle,J. C. Hanson,A. A. W. Long,J. H. C. Nayler,E. R. Stove J. Chem. Soc. 1963 5838

3-甲基-5-苯基-4-异恶唑甲酸(17153-21-8)参考资料

Beilstein：

M191495

PubChem CID：

2776514

3-甲基-5-苯基-4-异恶唑甲酸(17153-21-8) MSDS

基础信息

Name:	3-Methyl-5-phenyl-4-isoxazolecarboxylic acid 97% Material Safety Data Sheet
Synonym:
CAS:	17153-21-8

Section 1 - Chemical Product ? MSDS Name:3-Methyl-5-phenyl-4-isoxazolecarboxylic acid 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
17153-21-8	3-Methyl-5-phenyl-4-isoxazolecarboxyli	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# 17153-21-8: 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: beige
Odor: odorless - slight odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 191 - 194 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: C11H9NO3
Molecular Weight: 203.2

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.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 17153-21-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Methyl-5-phenyl-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# 17153-21-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 17153-21-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 17153-21-8 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A