83706-50-7 (2-溴-4-氟苯乙酸,1-(4-Fluorophenyl)cyclopentanecarbonitrile)

CAS号:
83706-50-7
中文名称:
2-溴-4-氟苯乙酸
英文名称:
1-(4-Fluorophenyl)cyclopentanecarbonitrile
分子式:
C12H12FN
分子量:
189.228786468506

2-溴-4-氟苯乙酸(83706-50-7)名称与标识符

名称

中文别名:
1-(4-氟苯基)环戊烷甲腈;1-(4-氟苯基)环戊烷腈;2-溴-4-氟苯乙酸;1-(4-氟苯基)环戊甲腈;
英文别名:
1-(4-Fluorophenyl)cyclopentanecarbonitrile;1-(4-fluorophenyl)cyclopentane-1-carbonitrile;Cyclopentanecarbonitrile,1-(4-fluorophenyl)-;1-(4-Fluorophenyl)cyclopentanecarbonitrile (ACI);AKOS009157344;DTXSID90232570;NS00058342;SCHEMBL1019298;MAGOCEYAQAZRNE-UHFFFAOYSA-N;83706-50-7;DB-056736;EINECS 280-526-7;DTXCID20155061;

标识符

InChIKey:
MAGOCEYAQAZRNE-UHFFFAOYSA-N
Inchi:
1S/C12H12FN/c13-11-5-3-10(4-6-11)12(9-14)7-1-2-8-12/h3-6H,1-2,7-8H2
SMILES:
N#CC1(CCCC1)C1C=CC(F)=CC=1

2-溴-4-氟苯乙酸(83706-50-7)物化性质

实验特性

  • LogP : 3.16108
  • PSA : 23.79000
  • 折射率 : 1.514-1.516
  • 颜色与性状 : 无可用
  • 溶解性 : 无可用
  • 密度 : 1.0913 (estimate)

计算特性

  • 精确分子量 : 189.09500
  • 氢键供体数量 : 0
  • 氢键受体数量 : 1
  • 可旋转化学键数量 : 1
  • 同位素质量 : 189.095377549g/mol
  • 重原子数量 : 14
  • 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) : 3.1
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 23.8Ų

2-溴-4-氟苯乙酸(83706-50-7)安全信息

2-溴-4-氟苯乙酸(83706-50-7)国际标准相关数据

EINECS:
280-526-7

2-溴-4-氟苯乙酸(83706-50-7)海关数据

海关编码:
2926909090
海关数据:

中国海关编码:

2926909090

概述:

2926909090 其他腈基化合物. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%

申报要素:

品名, 成分含量, 用途

Summary:

HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

2-溴-4-氟苯乙酸(83706-50-7)推荐厂家 更多厂家(5)

公司名称手机号/电话联系人QQ微信询单
上海瀚思化工有限公司 18939883912
021-34536277
顾经理 3003949364
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上海依赫生物科技有限公司 17721395025
021-68882955
张经理 2423903095
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江苏艾康生物医药研发有限公司 18795912720
025-66061636
杨情情 3004779232
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上海源叶生物科技有限公司 15026964105
15026964105
汤思磊 2881489226
询单
上海修时生物医药有限公司 15021598081彭方清 571034478;3494608057
询单

2-溴-4-氟苯乙酸(83706-50-7)合成路线

合成路线:1 步
反应条件:
参考文献:
Cobalt-Catalyzed Wagner-Meerwein Rearrangements with Concomitant Nucleophilic Hydrofluorination
Hoogesteger, Reece H.; et al, Angewandte Chemie, 2023, 62(35),
合成路线:1 步
反应条件:
参考文献:
Synthesis and pharmacological evaluation of 1-alkyl-N-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]piperidine-4-carboxamide derivatives as novel antihypertensive agents
Watanuki, Susumu; et al, Chemical & Pharmaceutical Bulletin, 2011, 59(11), 1376-1385

2-溴-4-氟苯乙酸(83706-50-7)上下游

2-溴-4-氟苯乙酸(83706-50-7) MSDS

基础信息

Name:1-(4-Fluorophenyl)Cyclopentanecarbonitrile 99% Material Safety Data Sheet
Synonym:None Known
CAS:83706-50-7
Section 1 - Chemical Product ? MSDS Name:1-(4-Fluorophenyl)Cyclopentanecarbonitrile 99% Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS#Chemical NamecontentEINECS#
83706-50-71-(4-Fluorophenyl)Cyclopentanecarbonit99280-526-7
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. May be metabolized to cyanide which in turn acts by inhibiting cytochrome oxidase impairing cellular respiration.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. May cause cardiac disturbances. The toxicological properties of this substance have not been fully investigated. May cause central nervous system depression. Metabolism may release cyanide, which may result in headache, dizziness, weakness, collapse, unconsciousness and possible death. Ingestion may result in symptoms similar to cyanide poisoning which is characterized by asphyxiation.
Inhalation:
Causes respiratory tract irritation. May cause cardiac abnormalities. Can produce delayed pulmonary edema. May be metabolized to cyanide which in turns act by inhibiting cytochrome oxidase impairing cellular respiration. Inhalation at high concentrations may cause CNS depression and asphixiation.
Chronic:
May be metabolized to cyanide which in turn acts by inhibiting cytochrome oxidase impairing cellular respiration. Effects may be delayed. Chronic exposure to cyanide solutions may lead to the development of a "cyanide" rash, characterized by itching, and by macular, papular, and vesicular eruptions, and may be accompanied by secondary infections. Exposure to small amounts of cyanide compounds over long periods of time is reported to cause loss of appetite, headache, weakness, nausea, dizziness, and symptoms of irritation of the upper respiratory tract and eyes.

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. Immediately 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. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:
Treat symptomatically and supportively. May be partially metabolized to cyanide in the body.
Antidote: Always have a cyanide antidote kit on hand when working with cyanide compounds. Get medical advice to use.

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. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or appropriate foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
? General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

Section 7 - HANDLING and STORAGE
? Handling:
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 tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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# 83706-50-7: 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: Clear liquid
Color: slightly yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
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: C12H12FN
Molecular Weight: 189.0891

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 83706-50-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(4-Fluorophenyl)Cyclopentanecarbonitrile - 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 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# 83706-50-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 83706-50-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 83706-50-7 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A