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1-Bromo-2,4-difluorobenzene structure
1-Bromo-2,4-difluorobenzene structure

1-Bromo-2,4-difluorobenzene

Iupac Name:1-bromo-2,4-difluorobenzene
CAS No.: 348-57-2
Molecular Weight:192.991
Modify Date.: 2022-11-29 10:41
Introduction:

Used as medicine or liquid crystal material intermediate

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1. Names and Identifiers
1.1 Name
1-Bromo-2,4-difluorobenzene
1.2 Synonyms

1-Bromo-2,4-difluoro 1-bromo-2,4-difluoro-benzene 2,4-diFC6H3Br 2,4-Difluoro 2,4-Difluoro-1-bromobenzene 2,4-DIFLUOROBROMOBENZENE 2,4-Difluorophenyl bromide 4-Bromo-1,3-difluorobenzene Benzene, 1-bromo-2,4-difluoro- Benzene,1-bromo-2,4-difluoro Bromo-2,4-difluorobenzene EINECS 206-479-4 FR CF DE MFCD00000330

1.3 CAS No.
348-57-2
1.4 CID
67674
1.5 EINECS(EC#)
206-479-4
1.6 Molecular Formula
C6H3BrF2 (isomer)
1.7 Inchi
InChI=1S/C6H3BrF2/c7-5-2-1-4(8)3-6(5)9/h1-3H
1.8 InChkey
MGHBDQZXPCTTIH-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC(=C(C=C1F)F)Br
1.10 Isomers Smiles
C1=CC(=C(C=C1F)F)Br
2. Properties
2.1 Density
1.708
2.1 Melting point
-4℃
2.1 Boiling point
145℃
2.1 Refractive index
1.504-1.506
2.1 Flash Point
51℃
2.1 Precise Quality
191.93900
2.1 PSA
0.00000
2.1 logP
2.72730
2.1 Appearance
Clear colorless to brown Liquid
2.2 Storage
Ambient temperatures.
2.3 Chemical Properties
Clear colorless to brown liqui 1-Bromo-2,4-difluorobenzene Preparation Products And Raw materials Raw materials
2.4 Color/Form
Clear colorless to brown
2.5 Water Solubility
H2O: INsoluble
2.6 Stability
Stable under normal temperatures and pressures.
2.7 StorageTemp
2-8°C
3. Use and Manufacturing
3.1 Methods of Manufacturing
From the bromination of difluorobenzene. Mix m-difluorobenzene with carbon tetrachloride and iron powder, stir and heat to about 45°C, slowly add a solution consisting of bromine and carbon tetrachloride, and continue stirring for 30 minutes after dripping, until colorless smoke is produced . Cool, add 20% sodium bisulfite solution and stir until colorless. Separate the organic layer, wash with 10% sodium hydroxide solution, and wash with water until it is neutral. Dry with anhydrous sodium sulfate overnight. Carry out atmospheric distillation, collect the 144-148 ℃ distillate, get this product, the yield is 83%.
4. Safety and Handling
4.1 Hazard Codes
Xi
4.1 Risk Statements
R10;R36/37/38
4.1 Safety Statements
S16;S26;S37/39
4.1 Packing Group
III
4.1 Hazard Class
3
4.1 Hazard Declaration
H226-H315-H319-H335
4.1 RIDADR
UN 1993
4.1 Caution Statement
P261-P305 + P351 + P338
4.1 WGK Germany
3
4.1 Specification

The 1-Bromo-2,4-difluorobenzene?with cas registry number of 348-57-2 is also?known as?2,4-Difluorobromobenzene. It is a kind of clear colorless to brown liquid which has the EINECS?registry number of 206-479-4.?Both its systematic name and IUPAC name are the same which is called 1-bromo-2,4-difluorobenzene. This chemical belongs to the several?categories: Other fluorin-contained compounds; Aromatic Hydrocarbons (substituted) & Derivatives; Miscellaneous; Bromine Compounds; Fluorine Compounds; Aryl; C6; Halogenated Hydrocarbons.

The physical properties about this chemical are:?(1)ACD/LogP: 2.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.98; (4)ACD/LogD (pH 7.4): 2.98; (5)ACD/BCF (pH 5.5): 108.08; (6)ACD/BCF (pH 7.4): 108.08; (7)ACD/KOC (pH 5.5): 993.93; (8)ACD/KOC (pH 7.4): 993.93; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.506; (13)Molar Refractivity: 33.93 cm3; (14)Molar Volume: 114 cm3; (15)Surface Tension: 32.3 dyne/cm; (16)Density: 1.692 g/cm3; (17)Flash Point: 51.7 °C; (18)Enthalpy of Vaporization: 36.94 kJ/mol; (19)Boiling Point: 148.4 °C at 760 mmHg; (20)Vapour Pressure: 5.38 mmHg at 25°C ; (21)Refractive index: n20/D 1.505(lit.).

Preparation of? 1-Bromo-2,4-difluorobenzene:?it can be made by 2,4-Difluorophenyltrimethylsilane with?reagent Br2 at?temperature of 80 ℃. The reaction time is 3 hours. And the yield is 38%.

Uses of? 1-Bromo-2,4-difluorobenzene: this chemical can react with?benzaldehyde to produce?2,4-Difluorobenzhydrol?by using reagent n-BuLi and solvent hexane, diethyl ether at -78 Deg C for 30 min. The?yield is about 66%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system. Therefore, wear suitable protective clothing, gloves and eye/face protection during using it. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Keep away from sources of ignition - No smoking for it is flammable.

In addition, you could convert the following datas into the molecular structure:
(1)SMILES: Fc1ccc(Br)c(F)c1;
(2)InChI: InChI=1/C6H3BrF2/c7-5-2-1-4(8)3-6(5)9/h1-3H;
(3)InChIKey: MGHBDQZXPCTTIH-UHFFFAOYAK

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 4

Acute toxicity - Oral, Category 4

Eye irritation, Category 2B

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H227 Combustible liquid

H302 Harmful if swallowed

H320 Causes eye irritation

H401 Toxic to aquatic life

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P273 Avoid release to the environment.

Response

P370+P378 In case of fire: Use ... to extinguish.

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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.

P391 Collect spillage.

Storage

P403 Store in a well-ventilated place.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

9. Other Information
9.0 Storage Conditions
From the bromination of difluorobenzene. Mix m-difluorobenzene with carbon tetrachloride and iron powder, stir and heat to about 45°C, slowly add a solution consisting of bromine and carbon tetrachloride, and continue stirring for 30 minutes after dripping, until colorless smoke is produced . Cool, add 20% sodium bisulfite solution and stir until colorless. Separate the organic layer, wash with 10% sodium hydroxide solution, and wash with water until it is neutral. Dry with anhydrous sodium sulfate overnight. Carry out atmospheric distillation, collect the 144-148 ℃ distillate, get this product, the yield is 83%.
10. Computational chemical data
  • Molecular Weight: 192.991g/mol
  • Molecular Formula: C6H3BrF2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 191.93862
  • Monoisotopic Mass: 191.93862
  • Complexity: 97.1
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 0
  • Heavy Atom Count: 9
  • 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: AAADcQBgAYAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGQBAAAABqACAEAgwAIAAAACAACBCAAACAAAgAAQIiAAAAKgIICKAERCAIAAggAAIihcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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