84102-69-2 (5-溴苯并呋喃-2-羧酸乙酯,Ethyl 5-bromobenzofuran-2-carboxylate)

CAS号:
84102-69-2
中文名称:
5-溴苯并呋喃-2-羧酸乙酯
英文名称:
Ethyl 5-bromobenzofuran-2-carboxylate
分子式:
C11H9BrO3
分子量:
269.091362714767
相关分类:

5-溴苯并呋喃-2-羧酸乙酯(84102-69-2)名称与标识符

名称

中文别名:
(5-溴苯并呋喃)-2-羧酸乙酯;5-溴苯并呋喃;5-溴苯并呋喃-2-羧酸乙酯;
英文别名:
Ethyl 5-bromobenzofuran-2-carboxylate;2-Benzofurancarboxylicacid, 5-bromo-, ethyl ester;Ethyl (5-bromobenzofuran)-2-carboxylate;Ethyl 5-bromo-1-benzofuran-2-carboxylate;Ethyl(5-bromobenzofuran)-2-carboxylate;5-Bromo-benzofuran-2-carboxylic acid ethyl ester;XLJWAHXKBCDQNP-UHFFFAOYSA-N;Ethyl5-bromobenzofuran-2-carboxylate;STL477789;Ethyl 5-bromo-2-benzofurancarboxylate;CM10768;VZ32234;Ethyl 5-bromo-benzofuran-2-carb;5-Bromobenzofuran-2-carboxylic acid ethyl ester;Ethyl 5-bromobenzo[b]furan-2-carboxylate;5-Bromo-2-(ethoxycarbonyl)-1-benzofuran;Ethyl 5-bromo-benzofuran-2-carboxylate;84102-69-2;2Y-0815;SCHEMBL2084419;CS-0129915;J-521116;XH0867;MFCD02667598;F3099-5815;C11H9BrO3;DTXSID30352746;DB-017723;AKOS002251253;

标识符

MDL:
MFCD02667598
InChIKey:
XLJWAHXKBCDQNP-UHFFFAOYSA-N
Inchi:
1S/C11H9BrO3/c1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10/h3-6H,2H2,1H3
SMILES:
O=C(C1=CC2C(=CC=C(C=2)Br)O1)OCC

5-溴苯并呋喃-2-羧酸乙酯(84102-69-2)物化性质

实验特性

  • LogP : 3.37200
  • PSA : 39.44000
  • 折射率 : 1.599
  • 沸点 : 328.3°C at 760 mmHg
  • 熔点 : 60-62°
  • 蒸气压 : 0.0±0.7 mmHg at 25°C
  • 闪点 : 144.1±22.3 °C
  • 颜色与性状 : No data avaiable
  • 密度 : 1.6±0.1 g/cm3

计算特性

  • 精确分子量 : 267.97400
  • 氢键供体数量 : 0
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 3
  • 同位素质量 : 267.974
  • 重原子数量 : 15
  • 复杂度 : 244
  • 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) : 3.6
  • 拓扑分子极性表面积 : 39.4

5-溴苯并呋喃-2-羧酸乙酯(84102-69-2)海关数据

海关编码:
2932999099
海关数据:

中国海关编码:

2932999099

概述:

2932999099. 其他仅含氧杂原子的杂环化合物. 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:

2932999099. other heterocyclic compounds with oxygen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

5-溴苯并呋喃-2-羧酸乙酯(84102-69-2)推荐厂家 更多厂家(30)

5-溴苯并呋喃-2-羧酸乙酯(84102-69-2)合成路线

合成路线:1 步
反应条件:
参考文献:
P(MeNCH2CH2)3N: an efficient catalyst for the synthesis of substituted ethyl benzofuran-2-carboxylates
D'Sa, Bosco A.; Kisanga, Philip; Verkade, John G., Synlett, 2001, (5), 670-672
合成路线:1 步
反应条件:
参考文献:
Synthesis and SAR of highly selective MMP-13 inhibitors
Li, Jianchang; Rush, Thomas S.; Li, Wei; DeVincentis, Dianne; Du, Xuemei; et al, Bioorganic & Medicinal Chemistry Letters, 2005, 15(22), 4961-4966
合成路线:1 步
反应条件:
参考文献:
Improved method for synthesis of vilazodone hydrochloride
Cheng, Qing-fang; Wang, Qi-fa; Qiu, Feng; Tang, Jian-ping; Liao, Yun-peng, Zhongguo Xinyao Zazhi, 2013, 22(2), 226-229
合成路线:1 步
反应条件:
参考文献:
Synthesis of vilazodone hydrochloride
Wang, Qifa; Cheng, Qingfang; Chen, Na; Zheng, Guochuang; Shuai, Mei, Zhongguo Yiyao Gongye Zazhi, 2013, 44(1), 3-5
合成路线:1 步
反应条件:
参考文献:
Synthesis, characterization and antimicrobial screening of 5-bromo-benzofuranyl aryl triazoles
Kumari, H. M. Naveena; Mathada, Manjunatha Harihara; Hugar, Shivakumar; Basavaraja, K. M., Journal of Applicable Chemistry (Lumami, 2019, 8(4), 1704-1710
合成路线:1 步
反应条件:
参考文献:
Tandem Synthesis of 2-Carboxybenzofurans via Sequential Cu-Catalyzed C-O Coupling and Mo(CO)6-Mediated Carbonylation Reactions
Mo, Qinliang; Sun, Nan ; Jin, Liqun ; Hu, Baoxiang; Shen, Zhenlu ; et al, Journal of Organic Chemistry, 2020, 85(17), 11490-11500
合成路线:1 步
反应条件:
参考文献:
Synthesis of new benzofuran-2-carboxylic acid derivatives
Kowalewska, M.; Kwiecien, H.; Smist, M.; Wrzesniewska, A., Journal of Chemistry, 2013, 183717,
合成路线:1 步
反应条件:
参考文献:
Aminostyrylbenzofuran derivatives as potent inhibitors for Aβ fibril formation
Byun, Ji Hun; Kim, HyeYun; Kim, YoungSoo; Mook-Jung, Inhee; Kim, Dong Jin; et al, Bioorganic & Medicinal Chemistry Letters, 2008, 18(20), 5591-5593

5-溴苯并呋喃-2-羧酸乙酯(84102-69-2) MSDS

基础信息

Name:Ethyl(5-bromobenzofuran)-2-carboxylate Material Safety Data Sheet
Synonym:None Known
CAS:84102-69-2
Section 1 - Chemical Product ? MSDS Name:Ethyl(5-bromobenzofuran)-2-carboxylate Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS#Chemical NamecontentEINECS#
84102-69-2Ethyl(5-bromobenzofuran)-2-carboxylate90+%unlisted
Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

Section 3 - HAZARDS IDENTIFICATION
? EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
? Eyes: Immediately 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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

Section 7 - HANDLING and STORAGE
? Handling:
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
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# 84102-69-2: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: Needles
Color: White
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 63 - 66 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: C11H9BrO3
Molecular Weight: 269.1

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen bromide, bromine.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 84102-69-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Ethyl(5-bromobenzofuran)-2-carboxylate - 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
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

Section 15 - REGULATORY INFORMATION
?
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 22 Do not breathe dust.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 84102-69-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 84102-69-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 84102-69-2 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A