Encyclopedia / Pharmaceutical Intermediates / Organic Intermediate / Organic Intermediates

4-Fluorobenzotrifluoride

CAS：402-44-8
MW:164.103
MF：C7H4F4

4-Fluorobenzotrifluoride, with the chemical formula C7H4F4 and CAS registry number 402-44-8, is a compound known for its applications in various industries. This colorless liquid, also referred to as 4-Fluorophenyltrifluoromethane, is characterized by its fluorine functional groups. It is commonly used as a solvent, refrigerant, and intermediate in the production of pharmaceuticals, agrochemicals, and other organic compounds. 4-Fluorobenzotrifluoride exhibits low toxicity and high stability, making it suitable for a wide range of applications. It is important to handle this compound with caution, as it may cause irritation to the skin, eyes, and respiratory system. Overall, 4-Fluorobenzotrifluoride plays a significant role in various chemical processes and industries.

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 4-Fluorobenzotrifluoride

1.2 Synonyms: 1-Fluoro-4-(trifluoromethyl)benzene; 4-(Trifluoromethyl)fluorobenzene; 4-Fluoro(trifluoromethyl)benzene; 4-Fluoro-1-trifluoromethylbenzene; 4-fluoro-α,α,α-trifluorotoluene; 4-Trifluoromethyl-1-fluorobenzene; 4-Trifluoromethylphenyl fluoride; alpha,alpha,alpha-4-Tetrafluorotoluene; Benzene, 1-fluoro-4-(trifluoromethyl)-; NSC 88289; p-(Trifluoromethyl)fluorobenzene; p,α,α,α-Tetrafluorotoluene; p-Fluoro(trifluoromethyl)benzene; p-Fluorobenzotrifluoride; Toluene, p,α,α,α-tetrafluoro-; α,α,α,4-Tetrafluorotoluene; α,α,α,p-Tetrafluorotoluene;

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1.3 CAS No.: 402-44-8

1.4 CID: 67873

1.5 EINECS: 206-944-1

1.6 Molecular Formula: C7H4F4

1.7 Inchi: InChI=1S/C7H4F4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H

1.8 InChkey: UNNNAIWPDLRVRN-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=CC=C1C(F)(F)F)F

1.10 Isomers Smiles: C1=CC(=CC=C1C(F)(F)F)F

2. Properties

2.1 Appearance: Clear colorless Liquid

2.2 Storage: Refrigerator

2.3 Chemical Properties: Clear colourless to light yellow liquid

2.4 Color/Form: Clear colorless

2.5 Water Solubility: Slightly soluble in water.

2.6 StorageTemp: Refrigerator

3. Use and Manufacturing

3.1 Description

4-Fluorobenzotrifluoride, with the chemical formula C7H4F4, has the CAS number 402-44-8. It appears as a colorless liquid with a faint, sweet odor. The basic structure of 4-Fluorobenzotrifluoride consists of a benzene ring with a fluorine atom attached to one of the carbon atoms and three fluorine atoms attached to the other carbon atoms. This compound is sparingly soluble in water. Safety information indicates that 4-Fluorobenzotrifluoride may cause irritation to the skin and eyes. It is important to avoid ingestion and inhalation of this chemical. In case of exposure to high temperatures, 4-Fluorobenzotrifluoride may emit toxic fumes. It is also considered harmful to aquatic life and should be prevented from entering the environment.

Applicable Fields

Chemical synthesis: 4-Fluorobenzotrifluoride is commonly used as a building block in chemical synthesis. Its purpose in this field involves its ability to introduce a fluorine atom into organic molecules, which can significantly alter their properties. The mechanism of action in chemical synthesis involves the substitution of other functional groups with the fluorine atom, leading to the formation of new compounds with desired properties.

Solvent: This compound can also be used as a solvent in various applications. Its purpose as a solvent involves its ability to dissolve a wide range of organic compounds. The mechanism of action in this context is based on the intermolecular forces between 4-Fluorobenzotrifluoride and the solute molecules, allowing for the dissolution of the solute.

Storage

Conditions: Store in a cool and dry place.

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4. Safety and Handling

4.1 Safety: Hazard Codes:F,Xi,F+
Risk Statements:11-36/37/38
11:Highly Flammable
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:16-26-33-24/25-7/9
16:Keep away from sources of ignition - No smoking
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
33:Take precautionary measures against static discharges
24/25:Avoid contact with skin and eyes
7/9:Keep container tightly closed and in a well-ventilated place
RIDADR:UN 1993 3/PG 2
WGK Germany:3
HazardClass:3
PackingGroup:II
Hazard Note:Flammable/Irritant

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4.2 Specification: Clear colourless to light yellow liquid
Safety Statements:16-26-33-24/25-7/9
16:Keep away from sources of ignition - No smoking
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
33:Take precautionary measures against static discharges
24/25:Avoid contact with skin and eyes
7/9:Keep container tightly closed and in a well-ventilated place

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H225 Highly flammable liquid and vapour H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P235 Store in a well-ventilated place. Keep cool. P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 400 MHz in CDCl3

1H NMR : Predict

IR : liquid film

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

402-44-8Total: 30 Synthesis Route

98-08-8 100 Suppliers

402-44-8 158 Suppliers

401-80-9 142 Suppliers

392-85-8 149 Suppliers

402-45-9 180 Suppliers

402-44-8 158 Suppliers

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8. Precursor and Product

precursor:

98-08-8

352-32-9

402-42-6

402-54-0

658-75-3

455-13-0

455-14-1

402-45-9

312-75-4

402-43-7

product:

146137-92-0

98-08-8

352-32-9

402-42-6

115029-23-7

535-52-4

367-86-2

349-65-5

394-25-2

352535-96-7

9. Computed Properties

Molecular Weight：164.103g/mol
Molecular Formula：C₇H₄F₄
Compound Is Canonicalized：True
XLogP3-AA：164.02491278
Monoisotopic Mass：164.02491278
Complexity：121
Rotatable Bond Count：0
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：0
Heavy Atom Count：：11
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADcYBgAcAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGQAAAAAADACAGBgwAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10.Other Information

Usage: 4-Fluorobenzotrifluoride was used in the synthesis of 2,2?-bis(trifluoromethylphenoxy)biphenyl via nucleophilic aromatic substitution reaction with 2,2?-biphenol, (S)-fluoxetine, potent inhibitor of neuronal serotonin-uptake and 1-aryloxy-2-substituted aminomethyltetrahydronaphthalene derivatives.