5-Bromo-1,2,3-trifluorobenzene structure

3D Mol Similar

5-Bromo-1,2,3-trifluorobenzene

: Iupac Name：5-bromo-1,2,3-trifluorobenzene; CAS No.: 138526-69-9; Molecular Weight：210.981; Modify Date.: 2022-11-22 19:01; Introduction: Intermediates of Liquid Crystals 5-Bromo-1,2,3-trifluorobenzene Preparation Products And Raw materials Preparation Products View more+

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1. Names and Identifiers

: 1.1 Name; 5-Bromo-1,2,3-trifluorobenzene; 1.2 Synonyms; 1,2,3-TRIFLUORO-5-BROMOBENZENE 1-Brom-3,4,5-trifluorbenzol 1-Bromo-3,4,5-trifluoribenzene 1-Bromo-3,4,5-trifluorobenzene 1-bromo-3,4,5-triflurobenzene 1-Bromo-3.4.5-trifluorobenzene 3,4,5-Trifluoro-1-bromobenzene 3,4,5-TRIFLUOROBROMOBENZENE 3,4,5-TrifluorobroMobezene 3,4,5-Trifluorophenyl bromide 3,4,5-Ttrifluorobromobenzene 4-Bromo-1,2,6-trifluorobenzene 5-Bromo-1,2,3-triflu 5-BROMO-1,2,3-TRIFLUOROBENZENE 5-TrifluorobroMobenzene BENZENE, 5-BROMO-1,2,3-TRIFLUORO- EINECS 418-480-9 FR BF CF EE l-bromo-3,4,5-trifluorobenzene MFCD00070738; View all

1.3 CAS No.: 138526-69-9

1.4 CID: 611409

1.5 EINECS(EC#): 418-480-9; 604-081-9

1.6 Molecular Formula: C6H2BrF3 (isomer)

1.7 Inchi: InChI=1S/C6H2BrF3/c7-3-1-4(8)6(10)5(9)2-3/h1-2H

1.8 InChIkey: HKJCELUUIFFSIN-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=C(C=C(C(=C1F)F)F)Br

1.10 Isomers Smiles: C1=C(C=C(C(=C1F)F)F)Br

2. Properties

2.1 Density: 1.767

2.1 Melting point: <-20 oC

2.1 Boiling point: 47-49℃ (60 mmHg)

2.1 Refractive index: 1.481-1.483

2.1 Flash Point: 45℃

2.1 Precise Quality: 209.92900

2.1 PSA: 0.00000

2.1 logP: 2.86640

2.1 Solubility: 0.130g/l

2.2 Appearance: Colorless to yellowish liquid.

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: Clear slightly yellow liquid

2.5 Color/Form: Colorless to Yellow Liquid

2.6 Water Solubility: H2O: insoluble

2.7 StorageTemp: Sealed in dry,Room Temperature

3. Use and Manufacturing

3.1 Methods of Manufacturing: The preparation method of 3, 4, 5-trifluorobromobenzene is as follows:(1) Add 1 mol of 1, 2, 3-trifluorobenzene and 3 mol of dichloromethane to a 2 L reaction flask.Stir the solution into a solution and cool to 8-12 ° C;(2) dissolving 1.0 mol of sodium bromide and 120 g of sodium dihydrogen phosphate in water, Formulated into an aqueous solution, cooled to 12 ° C and added to the reaction bottle of step (1);(3) 10percent sodium hypochlorite solution (1.2 mol sodium hypochlorite content) was added dropwise to the reaction flask at 15 ° C, the dropping process was carried out for 100 min, and the temperature reaction was maintained for 60 min;(4) After standing and phase separation, the organic phase is washed to neutral, Calcium chloride is dried and the organic phase is desolvated to obtain crude 3, 4, 5-trifluorobromobenzene;(5) melt recrystallization of crude 3, 4, 5-trifluorobromobenzene at -25 ° C, 200 g of the product 3, 4, 5-trifluorobromobenzene were obtained in a yield of 94.6percent and a content of 99.5percent.; View all

3.2 Usage: Intermediates of Liquid Crystals 5-Bromo-1,2,3-trifluorobenzene Preparation Products And Raw materials Preparation Products

4. Safety and Handling

4.1 Hazard Codes: Xn

4.1 Risk Statements: R10;R38;R40;R41;R51/53

4.1 Safety Statements: S23;S26;S36/37/39;S61

4.1 Packing Group: III

4.1 Hazard Class: 3

4.1 Hazard Declaration: H226-H315-H318-H351-H411

4.1 RIDADR: UN 1993

4.1 Caution Statement: P273-P280-P305 + P351 + P338

4.1 WGK Germany: 2

4.1 Safety: Hazard Codes:?Xn,N,Xi,F
Risk Statements: 10-38-40-41-51/53-36/37/38
?R10:Flammable.?
R38:Irritating to skin.?
R40:Limited evidence of a carcinogenic effect.?
R41:Risk of serious damage to the eyes.?
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 23-26-36/37/39-61-36-16?
S23:Do not breathe vapour.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.?
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.?
S36:Wear suitable protective clothing.?
S16:Keep away from sources of ignition.
RIDADR: UN 1993 3/PG 3
WGK Germany: 2
Hazard Note: Irritant
HazardClass: 3
PackingGroup of 1-Bromo-3,4,5-trifluorobenzene (CAS NO.138526-69-9): III; View all

4.2 Specification: ? 1-Bromo-3,4,5-trifluorobenzene (CAS NO.138526-69-9), its Synonyms are 3,4,5-Trifluoro-1-bromobenzene ; 3,4,5-Ttrifluorobromobenzene ; 5-Bromo-1,2,3-trifluorobenzene ; 1,2,3-Trifluoro-5-bromobenzene ; Benzene, 5-bromo-1,2,3-trifluoro- . It is clear slightly yellow liquid.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Skin irritation, Category 2

Serious eye damage, Category 1

Carcinogenicity, Category 2

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

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H226 Flammable liquid and vapour H315 Causes skin irritation H318 Causes serious eye damage H351 Suspected of causing cancer 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. 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. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P273 Avoid release to the environment.
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. P310 Immediately call a POISON CENTER/doctor/\u2026 P308+P313 IF exposed or concerned: Get medical advice/ attention. P391 Collect spillage.
Storage	P403+P235 Store in a well-ventilated place. Keep cool. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

IR : liquid film

Mass

7. Synthesis Route

138526-69-9Total: 8 Synthesis Route

1489-53-8 147 Suppliers

138526-69-9 250 Suppliers

Literatures:
European Journal of Organic Chemistry, , # 3 p. 447 - 451
Yield: null

17299-94-4 3 Suppliers

138526-69-9 250 Suppliers

Literatures:
Heiss, Christophe; Schlosser, Manfred European Journal of Organic Chemistry, 2003 , # 3 p. 447 - 451
Yield: ~89%

17299-95-5 4 Suppliers

138526-69-9 250 Suppliers

Literatures:
Heiss, Christophe; Schlosser, Manfred European Journal of Organic Chemistry, 2003 , # 3 p. 447 - 451
Yield: ~75%

View all

8. Precursor and Product

precursor:

34628-01-8

530145-55-2

530145-56-3

1489-53-8

17299-94-4

176317-02-5

17299-95-5

163733-96-8

product :

143418-49-9

455-40-3

915416-45-4

170112-66-0

134227-45-5

827614-70-0

121602-93-5

156006-28-9

9. Other Information

9.0 BRN: 7249191

9.1 Chemical Properties: Clear slightly yellow liquid

9.2 Uses: Intermediates of Liquid Crystals

9.3 Storage Conditions: The preparation method of 3, 4, 5-trifluorobromobenzene is as follows:(1) Add 1 mol of 1, 2, 3-trifluorobenzene and 3 mol of dichloromethane to a 2 L reaction flask.Stir the solution into a solution and cool to 8-12 ° C;(2) dissolving 1.0 mol of sodium bromide and 120 g of sodium dihydrogen phosphate in water, Formulated into an aqueous solution, cooled to 12 ° C and added to the reaction bottle of step (1);(3) 10percent sodium hypochlorite solution (1.2 mol sodium hypochlorite content) was added dropwise to the reaction flask at 15 ° C, the dropping process was carried out for 100 min, and the temperature reaction was maintained for 60 min;(4) After standing and phase separation, the organic phase is washed to neutral, Calcium chloride is dried and the organic phase is desolvated to obtain crude 3, 4, 5-trifluorobromobenzene;(5) melt recrystallization of crude 3, 4, 5-trifluorobromobenzene at -25 ° C, 200 g of the product 3, 4, 5-trifluorobromobenzene were obtained in a yield of 94.6percent and a content of 99.5percent.; View all

10. Computational chemical data

Molecular Weight: 210.981g/mol
Molecular Formula: C₆H₂BrF₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 209.92920
Monoisotopic Mass: 209.92920
Complexity: 108
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 0
Heavy Atom Count: 10
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: AAADcQBgAYAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGQBAAAABqACAEAgwAIAAAACAACBCAAACAAAgAAQAiAAAAKgIICKAERCAIAAggAAIihcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Question & Answer

How is 5-Bromo-1,2,3-trifluorobenzene prepared and used in various applications? May 20 2023
5-Bromo-1,2,3-trifluorobenzene is an important chemical intermediate widely used in the fields of pesticides and pharmaceuticals. The carbon-bromine bond in 5-Bromo-1,2,3-trifluorobenzene can be funct..

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