3D Mol Similar

4-Bromofluorobenzene

: Iupac Name：1-bromo-4-fluorobenzene; CAS No.: 460-00-4; Molecular Weight：174.998363; Modify Date.: 2022-11-08 16:27; Introduction:
4-Bromofluorobenzene, with the chemical formula C6H4BrF and CAS registry number 460-00-4, is a compound known for its applications in various chemical processes. This colorless liquid is characterized by its bromine and fluorine functional groups. It is commonly used as a reagent in organic synthesis, offering a versatile platform for the introduction of bromine and fluorine moieties into different molecules. 4-Bromofluorobenzene is also used as a starting material for the synthesis of pharmaceuticals, agrochemicals, and other specialty chemicals. It is important to handle this compound with caution, as it is flammable and may cause skin and eye irritation. Overall, 4-Bromofluorobenzene plays a crucial role in the development of new compounds and the advancement of various chemical industries.
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1. Names and Identifiers

: 1.1 Name; 4-Bromofluorobenzene; 1.2 Synonyms; 1-bromo-4-fluoro-benzen 1-Bromo-4-fluorobenzene 1-Fluoro-4-bromobenzene 4-Bromfluorbenzol 4-BROMO FLUORO BENZEN 4-Bromo-1-fluorobenzene 4-Bromofluorobenzene 4-Bromophenyl fluoride 4-Fluorbrombenzol 4-Fluoro-1-bromobenzene 4-Fluorobenzene bromide 4-Fluorobromobenzene 4-Fluorobronibenzene 4-Fluorophenyl bromide Benzene, 1-bromo-4-fluoro- Bromofluorobenzenecolorlessliq NSC 10268 NSC 9460 PARA FLUORO BROMO BENZENE p-Bromofluorobenzene p-Bromophenyl fluoride p-Fluorobromobenzene p-Fluorophenyl bromide; View all

1.3 CAS No.: 460-00-4

1.4 CID: 9993

1.5 EINECS(EC#): 207-300-2

1.6 Molecular Formula: C6H4BrF (isomer)

1.7 Inchi: InChI=1S/C6H4BrF/c7-5-1-3-6(8)4-2-5/h1-4H

1.8 InChIkey: AITNMTXHTIIIBB-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=CC=C1F)Br

1.10 Isomers Smiles: C1=CC(=CC=C1F)Br

2. Properties

2.1 Density: 1.593

2.1 Melting point: -16℃

2.1 Boiling point: 151-153℃

2.1 Refractive index: 1.526-1.528

2.1 Flash Point: 53℃

2.1 Precise Quality: 173.94800

2.1 PSA: 0.00000

2.1 logP: 2.58820

2.1 Solubility: 0.136g/l

2.2 Appearance: White to pale yellow crystalline powder

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: clear colorless liquid

2.5 Color/Form: Clear colorless

2.6 Water Solubility: Insoluble

2.7 Stability: Stable under normal temperatures and pressures.

2.8 StorageTemp: 0-6°C

3. Use and Manufacturing

3.1 General Description: Colorless liquid.

3.2 Usage: 4-Bromofluorobenzene is a dihalogenated benzene used in the preparation of pharmaceutical compounds such as atypical antipsychotic agents.

4. Safety and Handling

4.1 Hazard Codes: Xn

4.1 Risk Statements: R10;R20;R36/37/38

4.1 Safety Statements: S16;S26;S37/39

4.1 Packing Group: III

4.1 Hazard Class: 3

4.1 RIDADR: 250kgs

4.1 WGK Germany: 1

4.1 RTECS: CY9033750

4.1 Safety: Hazard Codes:?Xi,F,Xn,T
Risk Statements: 10-36/37/38-20-39-23/24/25-11-20/21/22?
R10:Flammable.?
R36/37/38:Irritating to eyes, respiratory system and skin.?
R20:Harmful by inhalation.?
R39:Danger of very serious irreversible effects.?
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.?
R11:Highly flammable.?
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 26-36-37/39-16-45-36/37-7?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.?
S37/39:Wear suitable gloves and eye/face protection.?
S16:Keep away from sources of ignition.?
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?
S36/37:Wear suitable protective clothing and gloves.?
S7:Keep container tightly closed.
RIDADR: UN 1993 3/PG 3
WGK Germany: 1
RTECS: CY9033750
Hazard Note: Flammable/Irritant
HazardClass: 3
PackingGroup: III
HS Code: 29036990; View all

4.2 Specification: ? 4-Bromofluorobenzene ,?its cas register number is 460-00-4. It also can be called 1-bromo-4-fluoro-benzen ; 1-Fluoro-4-bromobenzene ; 4-Bromfluorbenzol ; 4-Fluorbrombenzol ; 4-Fluoro-1-bromobenzene ; 4-Fluorophenyl bromide ; 4-fluorophenylbromide ; Benzene, 1-bromo-4-fluoro- .?4-Bromofluorobenzene (CAS NO.460-00-4) is a?clear colorless liquid.

4.3 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LC50	inhalation	18gm/m3/4H (18000mg/m3)	BEHAVIORAL: TREMOR BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA	National Technical Information Service. Vol. OTS0540496,
rat	LD50	oral	2700mg/kg (2700mg/kg)	BEHAVIORAL: TREMOR BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: ATAXIA	National Technical Information Service. Vol. OTS0540497,

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Skin irritation, Category 2

Eye irritation, Category 2A

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H226 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. Synthesis Route

460-00-4Total: 33 Synthesis Route

448-59-9 7 Suppliers

460-00-4 349 Suppliers

Literatures:
Szumigala Jr., Ronald H.; Devine, Paul N.; Gauthier Jr., Donald R.; Volante Journal of Organic Chemistry, 2004 , vol. 69, # 2 p. 566 - 569
Yield: ~98%

462-06-6 134 Suppliers

460-00-4 349 Suppliers

Literatures:
Prakash, G. K. Surya; Mathew, Thomas; Hoole, Dushyanthi; Esteves, Pierre M.; Wang, Qi; Rasul, Golam; Olah, George A. Journal of the American Chemical Society, 2004 , vol. 126, # 48 p. 15770 - 15776
Yield: ~95%

106-41-2 191 Suppliers

460-00-4 349 Suppliers

Literatures:
PRESIDENT AND FELLOWS OF HARVARD COLLEGE; RITTER, Tobias; TANG, Pingping Patent: WO2012/142162 A2, 2012 ; Location in patent: Page/Page column 25 ;
Yield: ~94%

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7. Precursor and Product

precursor:

371-40-4

17151-49-4

106-41-2

448-59-9

459-45-0

106-40-1

352-33-0

350-46-9

673-40-5

589-87-7

1765-93-1

5467-74-3

18954-74-0

462-06-6

108-86-1

106-37-6

View all

product :

395-21-1

352-13-6

398-23-2

106-41-2

397-59-1

352-33-0

347-39-7

720-74-1

349-91-7

446-09-3

345-90-4

587-79-1

390-43-2

657-81-8

371-40-4

403-39-4

371-42-6

371-41-5

343-43-1

823-85-8

379-56-6

405-29-8

824-75-9

404-38-6

405-31-2

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8. Other Information

8.0 Usage: 1-Bromo-4-fluorobenzene is used as an intermediate in the synthesis of atypical antipsychotic agents.

9. Computational chemical data

Molecular Weight: 174.998363g/mol
Molecular Formula: C₆H₄BrF
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 173.94804
Monoisotopic Mass: 173.94804
Complexity: 66.9
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 0
Heavy Atom Count: 8
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: AAADcYBgAQAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGQBAAAABqACAEAgwAIAAAACAACBCAAACAAAgAAQIiAAAAKgIICKAERCAIAAggAAIihcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10. Question & Answer

What are the Applications and Safety Considerations of 4-Bromofluorobenzene? Jul 14 2024
General Description 4-Bromofluorobenzene is a versatile compound with diverse applications. It plays a crucial role in enhancing the performance of organic electroluminescent devices, improving displa..
What are the properties and applications of 4-Bromofluorobenzene? Mar 21 2023
4-Bromofluorobenzene, also known as 4-Bromofluorobenzene, is a colorless and transparent liquid at room temperature and pressure. It is insoluble in water but can dissolve in most organic solvents. 4-..
What are the physical properties of 4-Bromofluorobenzene? Jul 08 2022
There is a wide variety of chemicals in our daily lives, and many consumers use these chemicals under the guidance of professionals to avoid incorrect usage that may cause irritation and harm to their..

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