ChemicalBook--->CAS DataBase List--->5527-95-7

5527-95-7

5527-95-7 Structure

5527-95-7 Structure
IdentificationMore
[Name]

4-Chloro-3-fluorobenzaldehyde
[CAS]

5527-95-7
[Synonyms]

3-FLUORO-4-CHLOROBENZALDEHYDE
4-CHLORO-3-FLUOROBENZALDEHYDE
TIMTEC-BB SBB003986
4-Chloro-3-fluorobenzaldehyde 98%
4-Chloro-3-fluorobenzaldehyde98%
[EINECS(EC#)]

226-875-0
[Molecular Formula]

C7H4ClFO
[MDL Number]

MFCD00143288
[Molecular Weight]

158.56
[MOL File]

5527-95-7.mol
Questions And AnswerBack Directory
[Synthesis]

Synthesis of 5527-95-7

The reaction was carried out in an 80 mL Teflon-lined stainless steel reactor equipped with a magnetic stir bar. 4-Chloro-3-fluoroiodobenzene (1.0 mmol), rhodium(III) chloride hydrate (0.025 mmol), PPh3 (0.1 mmol), Et3N (1.2 mmol), and N,N-dimethylacetamide (2 mL) were added to the reactor in a glove box. The autoclave was tightened. CO and H2 were injected into the autoclave to bring the total pressure to 10 bar (1:1). The mixture was transferred to an oil bath preheated at 90°C for 12 hours. The reaction was controlled using a Haake-D3 temperature controller. After the reaction was complete, the reactor was cooled in ice water. The atmosphere was carefully vented.

Add 5 mL of CH₂Cl₂ to the reaction mixture. Add 10 mL of deionized water to the mixture and extract five times with the solvent N,N-dimethylacetamide. Dry the organic layer with anhydrous Na₂SO₄. Concentrate the organic layer by rotary evaporation. Purify the product by silica gel column chromatography using n-hexane/ethyl acetate as eluent.
Chemical PropertiesBack Directory
[Appearance]

whitetolightyellowcrystalpowde
[Melting point ]

46-49 °C (lit.)
[Boiling point ]

201.5°C (rough estimate)
[density ]

1.3310 (estimate)
[Fp ]

206 °F
[storage temp. ]

Refrigerator
[form ]

Solid
[color ]

White to yellow
[Water Solubility ]

Insoluble
[Sensitive ]

Air Sensitive
[InChI]

InChI=1S/C7H4ClFO/c8-6-2-1-5(4-10)3-7(6)9/h1-4H
[InChIKey]

AZMDWRPTDCIFRD-UHFFFAOYSA-N
[SMILES]

C(=O)C1=CC=C(Cl)C(F)=C1
[CAS DataBase Reference]

5527-95-7(CAS DataBase Reference)
Safety DataBack Directory
[Hazard Codes ]

Xi,Xn,T
[Risk Statements ]

R36/37/38:Irritating to eyes, respiratory system and skin .
R22:Harmful if swallowed.
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed .
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
[WGK Germany ]

3
[Hazard Note ]

Irritant
[HazardClass ]

IRRITANT
[HS Code ]

29124990
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Eye Irrit. 2
Skin Irrit. 2
STOT SE 3
Raw materials And Preparation ProductsBack Directory
[Raw materials]

4-Chloro-3-fluoroiodobenzene
[Preparation Products]

1H-Indole, 6-chloro-7-fluoro--->4-Chloro-3-fluorocinnamic acid-->2-amino-1-(4-chloro-3-fluorophenyl)ethan-1-ol
Hazard InformationBack Directory
[Chemical Properties]

whitetolightyellowcrystalpowde
[Uses]

4-Chloro-3-fluorobenzaldehyde is an organic intermediate that can be prepared from 4-chloro-3-fluoroiodobenzene in one step. It has been reported in the literature that it can be used to prepare piperidine derivatives.
Spectrum DetailBack Directory
[Spectrum Detail]

4-Chloro-3-fluorobenzaldehyde(5527-95-7)MS
4-Chloro-3-fluorobenzaldehyde(5527-95-7)1HNMR
4-Chloro-3-fluorobenzaldehyde(5527-95-7)13CNMR
4-Chloro-3-fluorobenzaldehyde(5527-95-7)IR1
4-Chloro-3-fluorobenzaldehyde(5527-95-7)IR2
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

4-Chloro-3-fluorobenzaldehyde, 98%(5527-95-7)
[Alfa Aesar]

4-Chloro-3-fluorobenzaldehyde, 98%(5527-95-7)
[Sigma Aldrich]

5527-95-7(sigmaaldrich)
[TCI AMERICA]

4-Chloro-3-fluorobenzaldehyde,>97.0%(GC)(5527-95-7)
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