80517-21-1 (4-氟-2-硝基苯甲腈,4-Fluoro-2-nitrobenzonitrile)

快速询单

结构式：

4-氟-2-硝基苯甲腈MOL文件

CAS号：

80517-21-1

中文名称：

4-氟-2-硝基苯甲腈

英文名称：

4-Fluoro-2-nitrobenzonitrile

分子式：

C₇H₃FN₂O₂

分子量：

166.10932469368

4-氟-2-硝基苯甲腈(80517-21-1)名称与标识符

名称

中文别名：

4-氟-2-硝基苯甲腈;4-氟-2-硝基苯腈;2-硝基-4-氟苯腈;

英文别名：

4-Fluoro-2-nitrobenzonitrile;Benzonitrile,4-fluoro-2-nitro-;2-Cyano-5-fluoronitrobenzene;Benzonitrile, 4-fluoro-2-nitro-;PubChem4795;4-Fluoro-2-nitrobenzonitrle;KSC497Q7L;4-fluoro-2-nitro-benzonitrile;MNEAKKQYFSYZEU-UHFFFAOYSA-N;4-fluoro-2-nitrobenzenecarbonitrile;SBB055173;VZ29005;TRA0077603;RP02452;AS01690;LS10257;4-Fluoro-2-nitrobenzonitrile (ACI);2-Nitro-4-fluorobenzenecarbonitrile;AKOS005257815;FT-0618463;SCHEMBL404745;MFCD00277447;DTXSID50379152;A9955;AM20060266;CS-W002604;80517-21-1;SY020840;EN300-104065;J-515351;DS-1207;AC-4089;

标识符

MDL：

MFCD00277447

InChIKey：

MNEAKKQYFSYZEU-UHFFFAOYSA-N

Inchi：

1S/C7H3FN2O2/c8-6-2-1-5(4-9)7(3-6)10(11)12/h1-3H

SMILES：

N#CC1C([N+](=O)[O-])=CC(F)=CC=1

4-氟-2-硝基苯甲腈(80517-21-1)物化性质

实验特性

LogP : 2.12878
PSA : 69.61000
折射率 : 1.303
沸点 : 311.6℃ at 760 mmHg
熔点 : 71 °C
闪点 : 39.2°C
颜色与性状 : 白色至淡黄色晶体粉末
密度 : 1.489

计算特性

精确分子量 : 166.01800
氢键供体数量 : 0
氢键受体数量 : 4
可旋转化学键数量 : 0
同位素质量 : 166.018
重原子数量 : 12
复杂度 : 229
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） : 1.4
拓扑分子极性表面积 : 69.6

4-氟-2-硝基苯甲腈(80517-21-1)安全信息

4-氟-2-硝基苯甲腈(80517-21-1)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%

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4-氟-2-硝基苯甲腈(80517-21-1)合成路线

合成路线：1 步

364-77-2

_100%

80517-21-1

反应条件：

1.1 Reagents: Cuprous cyanide Solvents: Hexamethylphosphoramide

参考文献：

Fluorinated tricyclic neuroleptics with prolonged action: derivatives and analogs of 2-[4-(7-fluoro-2-isopropyl-10,11-dihydrodibenzo[b,f]thiepin-11-yl]piperazine-1-yl)ethanol

Protiva, Miroslav; et al, Collection of Czechoslovak Chemical Communications, 1987, 52(7), 1811-33

合成路线：1 步

364-78-3

151-50-8

_81%

80517-21-1

参考文献：

Seven-membered heterocycles. 28. Neuroleptic piperazinyl derivatives of 10H-thieno[3,2-c][1]benzazepines and 4H-thieno[2,3-c][1]benzazepines

Hunziker, Fritz; et al, European Journal of Medicinal Chemistry, 1981, 16(5), 391-8

合成路线：1 步

13943-58-3

394-01-4

_53%

80517-21-1

反应条件：

1.1 Reagents: Oxygen Catalysts: Cuprous iodide Solvents: Dimethyl sulfoxide ; 10 h, 160 °C

参考文献：

Halogenation and Cyanation of Electron-Deficient Aryl Carboxylic Acids via Cu Mediator as Well as Electron-Rich Ones through Pd Catalyst under Aerobic Conditions

Fu, Zhengjiang; et al, Journal of Organic Chemistry, 2016, 81(7), 2794-2803

合成路线：1 步

394-01-4

109-77-3

_28%

80517-21-1

反应条件：

1.1 Reagents: Tripotassium phosphate , Oxygen Catalysts: Cuprous iodide Solvents: Dimethyl sulfoxide ; 20 h, 160 °C

参考文献：

Conversions of aryl carboxylic acids into aryl nitriles using multiple types of Cu-mediated decarboxylative cyanation under aerobic conditions

Fu, Zhengjiang; et al, Organic & Biomolecular Chemistry, 2020, 18(41), 8381-8385

合成路线：1 步

13472-08-7

394-01-4

_25%

80517-21-1

反应条件：

1.1 Reagents: Potassium carbonate , Oxygen Catalysts: Copper bromide (CuBr) Solvents: Dimethyl sulfoxide ; 20 h, 160 °C

参考文献：

Conversions of aryl carboxylic acids into aryl nitriles using multiple types of Cu-mediated decarboxylative cyanation under aerobic conditions

Fu, Zhengjiang; et al, Organic & Biomolecular Chemistry, 2020, 18(41), 8381-8385

合成路线：1 步

147023-48-1

364-77-2

80517-21-1

反应条件：

1.1 Catalysts: Cuprous cyanide

参考文献：

A method of preparing 4-fluoro-2-nitrobenzonitrile as a neuroleptic intermediate

, Czechoslovakia, , ,

合成路线：1 步

364-78-3

80517-21-1

反应条件：

1.1 Reagents: Sodium nitrite , Sulfuric acid Solvents: Acetic acid
1.2 Reagents: Potassium cyanide , Cuprous chloride Solvents: Acetic acid , Water
1.3 Reagents: Sodium carbonate Solvents: Acetic acid , Water

参考文献：

Fluorinated tricyclic neuroleptics with prolonged action. 7-Fluoro-11-[4-(2-hydroxyethyl)piperazino]-2-isopropyl-10,11-dihydrodibenzo[b,f]thiepin

Protiva, Miroslav; et al, Collection of Czechoslovak Chemical Communications, 1986, 51(3), 698-722

合成路线：2 步

364-78-3

80517-21-1

反应条件：

1.1 -
2.1 Catalysts: Cuprous cyanide

参考文献：

A method of preparing 4-fluoro-2-nitrobenzonitrile as a neuroleptic intermediate

, Czechoslovakia, , ,

合成路线：2 步

448-39-5

80517-21-1

反应条件：

1.1 Reagents: Sodium ethoxide Solvents: Ethanol
2.1 Reagents: Sodium nitrite , Sulfuric acid Solvents: Acetic acid
2.2 Reagents: Potassium cyanide , Cuprous chloride Solvents: Acetic acid , Water
2.3 Reagents: Sodium carbonate Solvents: Acetic acid , Water

参考文献：

Fluorinated tricyclic neuroleptics with prolonged action. 7-Fluoro-11-[4-(2-hydroxyethyl)piperazino]-2-isopropyl-10,11-dihydrodibenzo[b,f]thiepin

Protiva, Miroslav; et al, Collection of Czechoslovak Chemical Communications, 1986, 51(3), 698-722

合成路线：2 步

70931-18-9

80517-21-1

反应条件：

1.1 Reagents: Sodium nitrite , Sulfuric acid Solvents: Water
1.2 Reagents: Sulfuric acid , Potassium iodide Solvents: Water
2.1 Reagents: Cuprous cyanide Solvents: Hexamethylphosphoramide

参考文献：

Fluorinated tricyclic neuroleptics with prolonged action: derivatives and analogs of 2-[4-(7-fluoro-2-isopropyl-10,11-dihydrodibenzo[b,f]thiepin-11-yl]piperazine-1-yl)ethanol

Protiva, Miroslav; et al, Collection of Czechoslovak Chemical Communications, 1987, 52(7), 1811-33

合成路线：1 步

_93%

反应条件：

1.1 Solvents: Dimethylformamide

参考文献：

Fluorinated tricyclic neuroleptics with prolonged action: derivatives and analogs of 2-[4-(7-fluoro-2-isopropyl-10,11-dihydrodibenzo[b,f]thiepin-11-yl]piperazine-1-yl)ethanol

Protiva, Miroslav; et al, Collection of Czechoslovak Chemical Communications, 1987, 52(7), 1811-33

合成路线：1 步

364-78-3

80517-21-1

345-17-5

反应条件：

1.1 Reagents: Sodium nitrite , Hydrochloric acid Solvents: Water
1.2 Reagents: Sodium cyanide , Cuprous chloride

参考文献：

Fluorinated tricyclic neuroleptics with prolonged action. 7-Fluoro-11-[4-(2-hydroxyethyl)piperazino]-2-isopropyl-10,11-dihydrodibenzo[b,f]thiepin

Protiva, Miroslav; et al, Collection of Czechoslovak Chemical Communications, 1986, 51(3), 698-722

4-氟-2-硝基苯甲腈(80517-21-1)上下游

2-氨基-4-氟苯腈氰化钾 4-氯-2-硝基苯甲腈 4-氟-1-碘-2-硝基苯 4-氟-2-硝基苯胺 4'-Fluoro-2'-nitroacetanilide 4'-氟-2'-硝基乙酰苯胺氰化亚铜 N,N-二甲基甲酰胺

4-氟-2-硝基苯甲腈(80517-21-1)相关文献

1. Tetramethylammonium chloride as a selective and robust phase transfer catalyst in a solid–liquid halex reaction: the role of water
Yoel Sasson,Samuel Negussie,Michael Royz,Noam Mushkin Chem. Commun. 1996 297

4-氟-2-硝基苯甲腈(80517-21-1)参考资料

Beilstein：

MFCD00277447

PubChem CID：

2774652

4-氟-2-硝基苯甲腈(80517-21-1) MSDS

基础信息

Name:	4-Fluoro-2-nitrobenzonitrile 97% Material Safety Data Sheet
Synonym:
CAS:	80517-21-1

Section 1 - Chemical Product ? MSDS Name:4-Fluoro-2-nitrobenzonitrile 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
80517-21-1	4-Fluoro-2-nitrobenzonitrile	97%	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.
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:
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# 80517-21-1: 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: orange
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 69 - 71 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: C7H3FN2O2
Molecular Weight: 166

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

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 80517-21-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Fluoro-2-nitrobenzonitrile - 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: NITRILES, SOLID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing group: III

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# 80517-21-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 80517-21-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 80517-21-1 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A