ChemicalBook--->CAS DataBase List--->56961-76-3

56961-76-3

56961-76-3 Structure

56961-76-3 Structure
IdentificationBack Directory
[Name]

3,4,5-Trichlorobenzaldehyde
[CAS]

56961-76-3
[Synonyms]

3,4,5-Trichlorobenzaldehyde
Benzaldehyde, 3,4,5-trichloro-
[Molecular Formula]

C7H3Cl3O
[MDL Number]

MFCD18400105
[MOL File]

56961-76-3.mol
[Molecular Weight]

209.46
Chemical PropertiesBack Directory
[Melting point ]

90-91 °C
[Boiling point ]

280.5±35.0 °C(Predicted)
[density ]

1.529±0.06 g/cm3(Predicted)
[storage temp. ]

under inert gas (nitrogen or Argon) at 2-8°C
[solubility ]

Dichloromethane; Ethyl Acetate
[form ]

Solid
[color ]

White
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H319
[Precautionary statements ]

P305+P351+P338
Hazard InformationBack Directory
[Uses]

3,4,5-Trichlorobenzaldehyde is an intermediate in synthesizing 1,2,3-Trichloro-5-methylbenzene (T774368), a useful in calculating 21 physical properties of organic compounds strictly from molecular structure.
[Synthesis]

5-Bromo-1,2,3-trichlorobenzene

21928-51-8

N,N-Dimethylformamide

68-12-2

3,4,5-Trichlorobenzaldehyde

56961-76-3

Example 56 Preparation of 3,4,5-trichlorobenzaldehyde (C96): first, a 500 mL round-bottomed flask was dried in an oven and flushed with nitrogen. The flask was equipped with a pressure-balanced addition funnel. 5-Bromo-1,2,3-trichlorobenzene (10.0 g, 38.4 mmol) was dissolved in tetrahydrofuran (100 mL), and the resulting solution was cooled in an ice bath under nitrogen protection. Isopropylmagnesium chloride (2M tetrahydrofuran solution, 21.1 mL, 42.3 mmol) was slowly added dropwise over a period of 15 minutes through the addition funnel with full stirring. After the dropwise addition, stirring was continued for 0.5 hours. Subsequently, N,N-dimethylformamide (3.72 mL, 48.0 mmol) was added to the dark solution under stirring. After 0.5 hours of reaction, 1N hydrochloric acid (100 mL) was added under stirring to terminate the reaction. The organic and aqueous layers were separated and the organic layer was washed with brine. The combined aqueous layers were extracted with ether and the combined organic phases were dried with anhydrous sodium sulfate, filtered and concentrated to give the title compound as a white solid (10:1 mixture of the title compound with 1,2,3-trichlorobenzene, 7.96 g, 99% yield). The product was confirmed by 1H NMR (CDCl3): δ 9.91 (s, 1H), 7.88 (s, 2H); EIMS m/z 209 ([M]+).

[References]

[1] Patent: WO2016/168059, 2016, A1. Location in patent: Page/Page column 84-85
[2] Patent: US2018/98541, 2018, A1. Location in patent: Paragraph 1464-1465
Spectrum DetailBack Directory
[Spectrum Detail]

3,4,5-Trichlorobenzaldehyde(56961-76-3)1HNMR
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