14731-14-7

14731-14-7结构式

常用中文名：5-(溴乙酰基)-3-苯基异恶唑
常用英文名：5-(bromoacetyl)-3-phenylisoxazole
CAS号：14731-14-7
分子式：C₁₁H₈BrNO₂
分子量：266.09100
发布时间：2018-08-15 01:49:06
更新时间：2024-01-10 16:56:27

化源商城直购

中文名	5-溴乙酰-3-异苯唑
英文名	2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethanone
中文别名	2-溴-1-(3-苯基异恶唑)乙基-1-酮 2-溴-1-(3-苯基异唑-5-基)乙烷-1-酮 5-(溴乙酰基)-3-苯基异噁唑 2-溴-1-(3-苯基异噻唑-5-基)乙酮
英文别名	5-(Bromoacetyl)-3-phenylisoxazole MFCD00173898 2-bromo-1-(3-phenylisoxazol-5-yl)ethan-1-one 2-Bromo-1-(3-Phenyl-1,2-Oxazol-5-Yl)Ethan-1-One 2-bromo-1-(3-phenylisoxazol-5-yl)ethanone

密度	1.516g/cm3
沸点	416.8ºC at 760mmHg
熔点	109 °C
分子式	C₁₁H₈BrNO₂
分子量	266.09100
闪点	205.9ºC
精确质量	264.97400
PSA	43.10000
LogP	2.91920
外观性状	浅黄色结晶粉末
蒸汽压	3.73E-07mmHg at 25°C
折射率	1.587
储存条件	室温
分子结构	五、分子性质数据： 1、摩尔折射率：58.99 2、摩尔体积（m³/mol）：175.4 3、等张比容（90.2K）：466.0 4、表面张力（dyne/cm）：49.8 5、极化率（10^-24cm³）：23.38
计算化学	1.疏水参数计算参考值（XlogP）:2.8 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:3 5.互变异构体数量:2 6.拓扑分子极性表面积43.1 7.重原子数量:15 8.表面电荷:0 9.复杂度:229 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
更多	1.性状：未确定 2.密度（g/mL,25/4℃）：未确定 3.相对蒸汽密度（g/mL,空气=1）：未确定 4.熔点（ºC）：109 5.沸点（ºC,常压）：未确定 6.沸点（ºC,5.2kPa）：未确定 7.折射率：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（kPa,25ºC）：未确定 12.饱和蒸气压（kPa,60ºC）：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

Name:	2-Bromo-1-(3-phenylisoxazol-5-yl)ethan-1-one 95+% Material Safety Data Sheet
Synonym:	5-(Bromoacetyl)-3-phenylisoxazol
CAS:	14731-14-7

Section 1 - Chemical Product MSDS Name:2-Bromo-1-(3-phenylisoxazol-5-yl)ethan-1-one 95+% Material Safety Data Sheet
Synonym:5-(Bromoacetyl)-3-phenylisoxazol

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
14731-14-7	2-Bromo-1-(3-phenylisoxazol-5-yl)ethan	95+%	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# 14731-14-7: 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: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 110 - 113 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: C11H8BrNO2
Molecular Weight: 266

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, bases, amines, halogenated agents, halogens.
Hazardous Decomposition Products:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen bromide, bromine.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 14731-14-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Bromo-1-(3-phenylisoxazol-5-yl)ethan-1-one - 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 36/39 Wear suitable protective clothing and
eye/face protection.
WGK (Water Danger/Protection)
CAS# 14731-14-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 14731-14-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 14731-14-7 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

危害码 (欧洲)	Xi: Irritant;
风险声明 (欧洲)	R36/37/38
安全声明 (欧洲)	S26-S36/37/39
海关编码	2934999090

2048-69-3

~88%

14731-14-7

文献：Chiarino; Grancini; Frigeni; Biasini; Carenzi Journal of Medicinal Chemistry, 1991 , vol. 34, # 2 p. 600 - 605

54606-00-7

14731-14-7

文献：Bioorganic and Medicinal Chemistry, , vol. 7, # 11 p. 2607 - 2613

14776-02-4

14731-14-7

文献：Medicinal Chemistry Research, , vol. 10, # 2 p. 69 - 80

698-16-8

14731-14-7

文献：Medicinal Chemistry Research, , vol. 10, # 2 p. 69 - 80

海关编码	2934999090
中文概述	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%

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